N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine

C38H72N6O — CID 159134090

IUPACN,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCCNC(C)C.CC(C)NCCOCCNC(C)C.CC(C)NCc1ccc(-c2ccc(CNC(C)C)cc2)cc1
InChIInChI=1S/C20H28N2.C10H24N2O.C8H20N2/c1-15(2)21-13-17-5-9-19(10-6-17)20-11-7-18(8-12-20)14-22-16(3)4;1-9(2)11-5-7-13-8-6-12-10(3)4;1-7(2)9-5-6-10-8(3)4/h5-12,15-16,21-22H,13-14H2,1-4H3;9-12H,5-8H2,1-4H3;7-10H,5-6H2,1-4H3
InChIKeyKHGJPMZVKDJQME-UHFFFAOYSA-N
MW629.04 g/mol
LogP6.33
Rot. Bonds20

About N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine

N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine (PubChem CID 159134090) has the molecular formula C38H72N6O and a molecular weight of 629.04 g/mol. Its IUPAC name is N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine
PubChem CID159134090
Molecular FormulaC38H72N6O
Molecular Weight629.04 g/mol
Exact Mass628.58
IUPAC NameN,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCCNC(C)C.CC(C)NCCOCCNC(C)C.CC(C)NCc1ccc(-c2ccc(CNC(C)C)cc2)cc1
InChIInChI=1S/C20H28N2.C10H24N2O.C8H20N2/c1-15(2)21-13-17-5-9-19(10-6-17)20-11-7-18(8-12-20)14-22-16(3)4;1-9(2)11-5-7-13-8-6-12-10(3)4;1-7(2)9-5-6-10-8(3)4/h5-12,15-16,21-22H,13-14H2,1-4H3;9-12H,5-8H2,1-4H3;7-10H,5-6H2,1-4H3
InChIKeyKHGJPMZVKDJQME-UHFFFAOYSA-N
XLogP6.33
TPSA81.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.04
LogP ≤ 56.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[2-[2-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]ethoxy]ethyl]propan-2-amine
CID 170953319
N-[[4-(4-methoxy-3,5-dimethylphenyl)phenyl]methyl]propan-2-amine
CID 83046374
N-[[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]methyl]propan-2-amine
CID 104566770
N-[[4-(4-butylphenyl)phenyl]methyl]propan-2-amine
CID 63424967
N-[[4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-2-amine
CID 54911620
N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine
CID 115503150
N-[(4-pyridin-3-ylphenyl)methyl]propan-2-amine
CID 54911631
N-[(4-iodophenyl)methyl]propan-2-amine
CID 65499360
3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 54912123
N-[[4-[2-(dimethylamino)ethoxymethyl]phenyl]methyl]propan-2-amine
CID 62459122
N-[[4-(3-methoxypropoxymethyl)phenyl]methyl]propan-2-amine
CID 62441668
1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea
CID 149335506

Frequently Asked Questions

What is the IUPAC name of N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine (CID 159134090) is N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine is CC(C)NCCNC(C)C.CC(C)NCCOCCNC(C)C.CC(C)NCc1ccc(-c2ccc(CNC(C)C)cc2)cc1.
What is the InChIKey of N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine?
The InChIKey is KHGJPMZVKDJQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2.C10H24N2O.C8H20N2/c1-15(2)21-13-17-5-9-19(10-6-17)20-11-7-18(8-12-20)14-22-16(3)4;1-9(2)11-5-7-13-8-6-12-10(3)4;1-7(2)9-5-6-10-8(3)4/h5-12,15-16,21-22H,13-14H2,1-4H3;9-12H,5-8H2,1-4H3;7-10H,5-6H2,1-4H3.
What are the key properties of N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine?
N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine has a molecular weight of 629.04 g/mol, XLogP of 6.33, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 159134090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).