1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine

C18H31N3 — CID 115994832

IUPAC1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccccc1N1CCCN(C)CC1
InChIInChI=1S/C18H31N3/c1-4-11-19-17(5-2)16-9-6-7-10-18(16)21-13-8-12-20(3)14-15-21/h6-7,9-10,17,19H,4-5,8,11-15H2,1-3H3
InChIKeyKAQWECZUWQOKKC-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.28
Rot. Bonds6

About 1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine

1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine (PubChem CID 115994832) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine
PubChem CID115994832
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccccc1N1CCCN(C)CC1
InChIInChI=1S/C18H31N3/c1-4-11-19-17(5-2)16-9-6-7-10-18(16)21-13-8-12-20(3)14-15-21/h6-7,9-10,17,19H,4-5,8,11-15H2,1-3H3
InChIKeyKAQWECZUWQOKKC-UHFFFAOYSA-N
XLogP3.28
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(azepan-1-yl)phenyl]-N-propylpropan-1-amine
CID 115994785
1-(2-morpholin-4-ylphenyl)-N-propylpropan-1-amine
CID 112677731
1-[2-(azepan-1-yl)phenyl]-N-ethylpropan-1-amine
CID 112677754
1-[2-(3-methylpyrrolidin-1-yl)phenyl]-N-propylpropan-1-amine
CID 112677950
N-[1-[2-(azepan-1-yl)phenyl]ethyl]propan-1-amine
CID 43284031
N-[1-(2-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 43284321
N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
CID 43281328
1-[2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]-N-propylpropan-1-amine
CID 115995308
1-[2-(1-methylpiperidin-4-yl)oxyphenyl]-N-propylpropan-1-amine
CID 115995663
1-[2-(4,4-diethylpiperidin-1-yl)phenyl]-N-methylpropan-1-amine
CID 115995201
N-ethyl-1-[2-(4-methylpiperidin-1-yl)phenyl]propan-1-amine
CID 112677727
1-[2-(2,4-dimethylpiperidin-1-yl)phenyl]-N-propylpropan-1-amine
CID 115995156

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine?
The IUPAC name of 1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine (CID 115994832) is 1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine is CCCNC(CC)c1ccccc1N1CCCN(C)CC1.
What is the InChIKey of 1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine?
The InChIKey is KAQWECZUWQOKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-4-11-19-17(5-2)16-9-6-7-10-18(16)21-13-8-12-20(3)14-15-21/h6-7,9-10,17,19H,4-5,8,11-15H2,1-3H3.
What are the key properties of 1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine?
1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 115994832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).