2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone

C16H25N3O — CID 43275613

IUPAC2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone
SMILESCN(CC(=O)N1CCCCCC1)c1ccc(CN)cc1
InChIInChI=1S/C16H25N3O/c1-18(15-8-6-14(12-17)7-9-15)13-16(20)19-10-4-2-3-5-11-19/h6-9H,2-5,10-13,17H2,1H3
InChIKeyKZZSEOYRNMOWPT-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.98
Rot. Bonds4

About 2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone

2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone (PubChem CID 43275613) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone
PubChem CID43275613
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone
SMILESCN(CC(=O)N1CCCCCC1)c1ccc(CN)cc1
InChIInChI=1S/C16H25N3O/c1-18(15-8-6-14(12-17)7-9-15)13-16(20)19-10-4-2-3-5-11-19/h6-9H,2-5,10-13,17H2,1H3
InChIKeyKZZSEOYRNMOWPT-UHFFFAOYSA-N
XLogP1.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(aminomethyl)-N-methylanilino]-1-pyrrolidin-1-ylethanone
CID 62969965
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone
CID 60572912
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
N-[[4-(aminomethyl)phenyl]methyl]-N-methylazepane-1-carboxamide
CID 79152363
2-[methyl(naphthalen-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 78790285
2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone
CID 61441999
2-amino-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzamide
CID 61440357
5-(aminomethyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 63723539
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone (CID 43275613) is 2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone is CN(CC(=O)N1CCCCCC1)c1ccc(CN)cc1.
What is the InChIKey of 2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone?
The InChIKey is KZZSEOYRNMOWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-18(15-8-6-14(12-17)7-9-15)13-16(20)19-10-4-2-3-5-11-19/h6-9H,2-5,10-13,17H2,1H3.
What are the key properties of 2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone?
2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone has a molecular weight of 275.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 43275613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).