2-(4-methylpiperazin-1-yl)-3H-azepine

C11H17N3 — CID 90851137

IUPAC2-(4-methylpiperazin-1-yl)-3H-azepine
SMILESCN1CCN(C2=NC=CC=CC2)CC1
InChIInChI=1S/C11H17N3/c1-13-7-9-14(10-8-13)11-5-3-2-4-6-12-11/h2-4,6H,5,7-10H2,1H3
InChIKeyHSFJLAKWBRJWAI-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.11
Rot. Bonds

About 2-(4-methylpiperazin-1-yl)-3H-azepine

2-(4-methylpiperazin-1-yl)-3H-azepine (PubChem CID 90851137) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-3H-azepine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-3H-azepine
PubChem CID90851137
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name2-(4-methylpiperazin-1-yl)-3H-azepine
SMILESCN1CCN(C2=NC=CC=CC2)CC1
InChIInChI=1S/C11H17N3/c1-13-7-9-14(10-8-13)11-5-3-2-4-6-12-11/h2-4,6H,5,7-10H2,1H3
InChIKeyHSFJLAKWBRJWAI-UHFFFAOYSA-N
XLogP1.11
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-5-fluoro-3H-azepin-2-amine
CID 13580905
3H-Azepin-2-amine, N,N-diethyl-
CID 12218543
N,N-Dibutyl-3H-azepin-2-amine
CID 20311261
N,N-diethyl-4-methyl-3H-azepin-2-amine
CID 12218528
N,N-diethyl-6-methyl-3H-azepin-2-amine
CID 12218529
N,N-diethyl-5-methyl-3H-azepin-2-amine
CID 12218538
N,N-diethyl-3-methyl-3H-azepin-2-amine
CID 12218544
N,N-dimethyl-3H-azepin-2-amine
CID 15331813
N,N-diethyl-3,5-dimethyl-3H-azepin-2-amine
CID 85790494
2-N,2-N-diethyl-5-N,5-N-dimethyl-3H-azepine-2,5-diamine
CID 134989134
N,N-diethyl-3H-azepin-2-amine-3,4,5,6,7-d5
CID 172418768
N,N-diethyl-3-fluoro-3H-azepin-2-amine
CID 86202491

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-3H-azepine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-3H-azepine (CID 90851137) is 2-(4-methylpiperazin-1-yl)-3H-azepine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-3H-azepine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-3H-azepine is CN1CCN(C2=NC=CC=CC2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-3H-azepine?
The InChIKey is HSFJLAKWBRJWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-13-7-9-14(10-8-13)11-5-3-2-4-6-12-11/h2-4,6H,5,7-10H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-3H-azepine?
2-(4-methylpiperazin-1-yl)-3H-azepine has a molecular weight of 191.28 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-3H-azepine is sourced from PubChem (CID 90851137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).