N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine

C18H33N3 — CID 63699204

IUPACN,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine
SMILESCc1cc(CNCC(C)C)ccc1N(C)CCCN(C)C
InChIInChI=1S/C18H33N3/c1-15(2)13-19-14-17-8-9-18(16(3)12-17)21(6)11-7-10-20(4)5/h8-9,12,15,19H,7,10-11,13-14H2,1-6H3
InChIKeyOOJXYHSSRPBYAR-UHFFFAOYSA-N
MW291.48 g/mol
LogP3.13
Rot. Bonds9

About N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine

N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine (PubChem CID 63699204) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine
PubChem CID63699204
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC NameN,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine
SMILESCc1cc(CNCC(C)C)ccc1N(C)CCCN(C)C
InChIInChI=1S/C18H33N3/c1-15(2)13-19-14-17-8-9-18(16(3)12-17)21(6)11-7-10-20(4)5/h8-9,12,15,19H,7,10-11,13-14H2,1-6H3
InChIKeyOOJXYHSSRPBYAR-UHFFFAOYSA-N
XLogP3.13
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-pentylaniline
CID 63553375
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline
CID 79843640
N,2-dimethyl-N-(2-methylbutyl)-4-[(2-methylpropylamino)methyl]aniline
CID 63551714
N'-[4-(aminomethyl)-2-methylphenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63695102
N,N,N'-trimethyl-N'-[4-[(2-methylpropylamino)methyl]-2-pyridinyl]propane-1,3-diamine
CID 63699684
N-butyl-N-methyl-4-[(2-methylpropylamino)methyl]-2-propan-2-yloxyaniline
CID 84750591
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63069776
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(oxolan-2-ylmethyl)aniline
CID 63060808
2-methoxy-N,N-dimethyl-4-[(2-methylpropylamino)methyl]aniline
CID 84754564
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(3-methylbutyl)aniline
CID 63550606
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
N-ethyl-2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63060723

Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine (CID 63699204) is N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine is Cc1cc(CNCC(C)C)ccc1N(C)CCCN(C)C.
What is the InChIKey of N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine?
The InChIKey is OOJXYHSSRPBYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3/c1-15(2)13-19-14-17-8-9-18(16(3)12-17)21(6)11-7-10-20(4)5/h8-9,12,15,19H,7,10-11,13-14H2,1-6H3.
What are the key properties of N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine?
N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine has a molecular weight of 291.48 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine is sourced from PubChem (CID 63699204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).