N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine

C16H28N2 — CID 62628722

IUPACN'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine
SMILESCCC(CC)N(C)CCC(N)c1cccc(C)c1
InChIInChI=1S/C16H28N2/c1-5-15(6-2)18(4)11-10-16(17)14-9-7-8-13(3)12-14/h7-9,12,15-16H,5-6,10-11,17H2,1-4H3
InChIKeyAJQGRPAFXPWYNL-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.51
Rot. Bonds7

About N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine

N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine (PubChem CID 62628722) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine
PubChem CID62628722
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine
SMILESCCC(CC)N(C)CCC(N)c1cccc(C)c1
InChIInChI=1S/C16H28N2/c1-5-15(6-2)18(4)11-10-16(17)14-9-7-8-13(3)12-14/h7-9,12,15-16H,5-6,10-11,17H2,1-4H3
InChIKeyAJQGRPAFXPWYNL-UHFFFAOYSA-N
XLogP3.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-methyl-1-(3-methylphenyl)-N'-propylethane-1,2-diamine
CID 61308176
(1S)-1-(3-methylphenyl)butane-1,4-diamine
CID 171229474
N'-methyl-N'-(2-methylbutyl)-1-(3-methylphenyl)ethane-1,2-diamine
CID 61308743
(1R)-1-(3-methylphenyl)pentane-1,5-diamine
CID 171209871
(1R)-3-fluoro-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171209882
(4R)-4-amino-4-(3-methylphenyl)butan-1-ol;hydrochloride
CID 171209897
1-(2-bromophenyl)-N'-methyl-N'-pentan-3-ylpropane-1,3-diamine
CID 62629071
N'-butan-2-yl-N'-ethyl-1-(3-methylphenyl)ethane-1,2-diamine
CID 61308741
N'-ethyl-1-(3-methylphenyl)-N'-propylethane-1,2-diamine
CID 61311067
1-(3-bromophenyl)-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine
CID 63493466
1-(3-chlorophenyl)-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine
CID 63495320
(1R)-1-(3-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171209890

Frequently Asked Questions

What is the IUPAC name of N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine?
The IUPAC name of N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine (CID 62628722) is N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine.
What is the SMILES notation for N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine?
The canonical SMILES for N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine is CCC(CC)N(C)CCC(N)c1cccc(C)c1.
What is the InChIKey of N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine?
The InChIKey is AJQGRPAFXPWYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-15(6-2)18(4)11-10-16(17)14-9-7-8-13(3)12-14/h7-9,12,15-16H,5-6,10-11,17H2,1-4H3.
What are the key properties of N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine?
N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-1-(3-methylphenyl)-N'-pentan-3-ylpropane-1,3-diamine is sourced from PubChem (CID 62628722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).