N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine

C43H96N10 — CID 163516852

IUPACN',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine
SMILESCC(C)CCN(CN)CCC(C)C.CC(C)CCc1ccc(CNC(C)C)cc1.CC(C)NCNCNC(C)C.CC(C)NCNCNCNC(C)C
InChIInChI=1S/C15H25N.C11H26N2.C9H24N4.C8H21N3/c1-12(2)5-6-14-7-9-15(10-8-14)11-16-13(3)4;1-10(2)5-7-13(9-12)8-6-11(3)4;1-8(2)12-6-10-5-11-7-13-9(3)4;1-7(2)10-5-9-6-11-8(3)4/h7-10,12-13,16H,5-6,11H2,1-4H3;10-11H,5-9,12H2,1-4H3;8-13H,5-7H2,1-4H3;7-11H,5-6H2,1-4H3
InChIKeyDHMFZJFHVGHWCN-UHFFFAOYSA-N
MW753.31 g/mol
LogP6.59
Rot. Bonds27

About N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine

N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine (PubChem CID 163516852) has the molecular formula C43H96N10 and a molecular weight of 753.31 g/mol. Its IUPAC name is N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine.

Molecular Properties

Compound NameN',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine
PubChem CID163516852
Molecular FormulaC43H96N10
Molecular Weight753.31 g/mol
Exact Mass752.78
IUPAC NameN',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine
SMILESCC(C)CCN(CN)CCC(C)C.CC(C)CCc1ccc(CNC(C)C)cc1.CC(C)NCNCNC(C)C.CC(C)NCNCNCNC(C)C
InChIInChI=1S/C15H25N.C11H26N2.C9H24N4.C8H21N3/c1-12(2)5-6-14-7-9-15(10-8-14)11-16-13(3)4;1-10(2)5-7-13(9-12)8-6-11(3)4;1-8(2)12-6-10-5-11-7-13-9(3)4;1-7(2)10-5-9-6-11-8(3)4/h7-10,12-13,16H,5-6,11H2,1-4H3;10-11H,5-9,12H2,1-4H3;8-13H,5-7H2,1-4H3;7-11H,5-6H2,1-4H3
InChIKeyDHMFZJFHVGHWCN-UHFFFAOYSA-N
XLogP6.59
TPSA125.50 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.31
LogP ≤ 56.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 61428753
N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-propylpropan-1-amine
CID 55070316
2,8-dimethylnonane;N,8-dimethyl-N-propan-2-ylnonan-1-amine;2,12-dimethyltridecane;2,10-dimethylundecane;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane;4-methyl-1-(4-methylpentoxy)pentane;N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propan-2-amine;6-methyl-N-propan-2-ylheptan-1-amine;8-methyl-N-propan-2-ylnonan-1-amine;4-methyl-N-propan-2-ylpentan-1-amine;10-methyl-N-propan-2-ylundecan-1-amine
CID 163651891
N-[(4-iodophenyl)methyl]propan-2-amine
CID 65499360
N'-ethyl-N,N-dimethyl-N'-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 102997517
N-[[4-(4-butylphenyl)phenyl]methyl]propan-2-amine
CID 63424967
N,2-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]phenoxy]ethyl]butan-2-amine
CID 63966983
N-methyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrimidin-2-amine
CID 113388114
O-[[4-[4-(3-methylbutyl)phenoxy]phenyl]methyl]hydroxylamine
CID 54449973
N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine
CID 142585436
N-[(4-cyclopropylphenyl)methyl]propan-2-amine
CID 62491335
N-ethyl-N,N'-dimethyl-N'-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]ethane-1,2-diamine
CID 155750962

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine?
The IUPAC name of N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine (CID 163516852) is N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine.
What is the SMILES notation for N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine?
The canonical SMILES for N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine is CC(C)CCN(CN)CCC(C)C.CC(C)CCc1ccc(CNC(C)C)cc1.CC(C)NCNCNC(C)C.CC(C)NCNCNCNC(C)C.
What is the InChIKey of N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine?
The InChIKey is DHMFZJFHVGHWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N.C11H26N2.C9H24N4.C8H21N3/c1-12(2)5-6-14-7-9-15(10-8-14)11-16-13(3)4;1-10(2)5-7-13(9-12)8-6-11(3)4;1-8(2)12-6-10-5-11-7-13-9(3)4;1-7(2)10-5-9-6-11-8(3)4/h7-10,12-13,16H,5-6,11H2,1-4H3;10-11H,5-9,12H2,1-4H3;8-13H,5-7H2,1-4H3;7-11H,5-6H2,1-4H3.
What are the key properties of N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine?
N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine has a molecular weight of 753.31 g/mol, XLogP of 6.59, 27 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(3-methylbutyl)methanediamine;N,N'-bis[(propan-2-ylamino)methyl]methanediamine;N-[[4-(3-methylbutyl)phenyl]methyl]propan-2-amine;N'-propan-2-yl-N-[(propan-2-ylamino)methyl]methanediamine is sourced from PubChem (CID 163516852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).