4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine

C18H31N3 — CID 65076221

IUPAC4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine
SMILESCc1cccc(N(C)C2(CN)CCCN(C(C)C)CC2)c1
InChIInChI=1S/C18H31N3/c1-15(2)21-11-6-9-18(14-19,10-12-21)20(4)17-8-5-7-16(3)13-17/h5,7-8,13,15H,6,9-12,14,19H2,1-4H3
InChIKeyRMYNWYSOFVZHGK-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.02
Rot. Bonds4

About 4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine

4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine (PubChem CID 65076221) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine
PubChem CID65076221
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine
SMILESCc1cccc(N(C)C2(CN)CCCN(C(C)C)CC2)c1
InChIInChI=1S/C18H31N3/c1-15(2)21-11-6-9-18(14-19,10-12-21)20(4)17-8-5-7-16(3)13-17/h5,7-8,13,15H,6,9-12,14,19H2,1-4H3
InChIKeyRMYNWYSOFVZHGK-UHFFFAOYSA-N
XLogP3.02
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-N,3-dimethylaniline
CID 107449072
4-(aminomethyl)-N-methyl-1-propan-2-yl-N-propylazepan-4-amine
CID 65078410
4-(aminomethyl)-N,N-diethyl-1-propan-2-ylazepan-4-amine
CID 65078106
4-(aminomethyl)-N-methyl-N-pentan-3-yl-1-propan-2-ylazepan-4-amine
CID 65078658
4-(aminomethyl)-N-butyl-N-methyl-1-propan-2-ylazepan-4-amine
CID 65078409
N-[1-(aminomethyl)cyclopropyl]-3-methoxy-N-methylaniline
CID 106661172
4-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1-propan-2-ylazepan-4-amine
CID 65078125
4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine
CID 65075352
4-(aminomethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-1-propan-2-ylazepan-4-amine
CID 65078649
N-[1-(aminomethyl)cyclopropyl]-N-ethyl-3-methylaniline
CID 106661084
4-(aminomethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65075980
4-(aminomethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)-1-propan-2-ylazepan-4-amine
CID 65078077

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine (CID 65076221) is 4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine is Cc1cccc(N(C)C2(CN)CCCN(C(C)C)CC2)c1.
What is the InChIKey of 4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine?
The InChIKey is RMYNWYSOFVZHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-15(2)21-11-6-9-18(14-19,10-12-21)20(4)17-8-5-7-16(3)13-17/h5,7-8,13,15H,6,9-12,14,19H2,1-4H3.
What are the key properties of 4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine?
4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine has a molecular weight of 289.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-methyl-N-(3-methylphenyl)-1-propan-2-ylazepan-4-amine is sourced from PubChem (CID 65076221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).