4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine

C17H29N3 — CID 65075352

IUPAC4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine
SMILESCc1cccc(CN(C)C2(CN)CCCN(C)CC2)c1
InChIInChI=1S/C17H29N3/c1-15-6-4-7-16(12-15)13-20(3)17(14-18)8-5-10-19(2)11-9-17/h4,6-7,12H,5,8-11,13-14,18H2,1-3H3
InChIKeyDBPYICQKTDMFMZ-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.24
Rot. Bonds4

About 4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine

4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine (PubChem CID 65075352) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine
PubChem CID65075352
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine
SMILESCc1cccc(CN(C)C2(CN)CCCN(C)CC2)c1
InChIInChI=1S/C17H29N3/c1-15-6-4-7-16(12-15)13-20(3)17(14-18)8-5-10-19(2)11-9-17/h4,6-7,12H,5,8-11,13-14,18H2,1-3H3
InChIKeyDBPYICQKTDMFMZ-UHFFFAOYSA-N
XLogP2.24
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine?
The IUPAC name of 4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine (CID 65075352) is 4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine is Cc1cccc(CN(C)C2(CN)CCCN(C)CC2)c1.
What is the InChIKey of 4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine?
The InChIKey is DBPYICQKTDMFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-15-6-4-7-16(12-15)13-20(3)17(14-18)8-5-10-19(2)11-9-17/h4,6-7,12H,5,8-11,13-14,18H2,1-3H3.
What are the key properties of 4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine?
4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine has a molecular weight of 275.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N,1-dimethyl-N-[(3-methylphenyl)methyl]azepan-4-amine is sourced from PubChem (CID 65075352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).