4-chloro-1-(cyclopropylmethyl)azepane

C10H18ClN — CID 131067593

IUPAC4-chloro-1-(cyclopropylmethyl)azepane
SMILESClC1CCCN(CC2CC2)CC1
InChIInChI=1S/C10H18ClN/c11-10-2-1-6-12(7-5-10)8-9-3-4-9/h9-10H,1-8H2
InChIKeyWDGXQTBRFSTXCM-UHFFFAOYSA-N
MW187.71 g/mol
LogP2.49
Rot. Bonds2

About 4-chloro-1-(cyclopropylmethyl)azepane

4-chloro-1-(cyclopropylmethyl)azepane (PubChem CID 131067593) has the molecular formula C10H18ClN and a molecular weight of 187.71 g/mol. Its IUPAC name is 4-chloro-1-(cyclopropylmethyl)azepane.

Molecular Properties

Compound Name4-chloro-1-(cyclopropylmethyl)azepane
PubChem CID131067593
Molecular FormulaC10H18ClN
Molecular Weight187.71 g/mol
Exact Mass187.11
IUPAC Name4-chloro-1-(cyclopropylmethyl)azepane
SMILESClC1CCCN(CC2CC2)CC1
InChIInChI=1S/C10H18ClN/c11-10-2-1-6-12(7-5-10)8-9-3-4-9/h9-10H,1-8H2
InChIKeyWDGXQTBRFSTXCM-UHFFFAOYSA-N
XLogP2.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.71
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylcyclohexyl)methyl]piperidine
CID 58936411
4-(piperidin-1-ylmethyl)cyclohexan-1-amine;hydrochloride
CID 175029660
1-(cyclobutylmethyl)azetidine
CID 89347168
1-(cyclopropylmethyl)piperidine-3-carboxylic acid;hydrochloride
CID 53393263
1-(cyclopropylmethyl)-4-methylpiperidine
CID 54039585
1-(cyclopropylmethyl)piperidin-4-ol
CID 21428752
1-(cyclopropylmethyl)piperidine-4-carbaldehyde
CID 62656102
methyl-[2-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]ethyl]carbamic acid
CID 22294185
cyclopropyl-[4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 91919810
4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 61059386
1-but-3-ynyl-4-(pyrrolidin-1-ylmethyl)piperidine
CID 63656638
1-methyl-3-(pyrrolidin-1-ylmethyl)piperidine
CID 19028453

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(cyclopropylmethyl)azepane?
The IUPAC name of 4-chloro-1-(cyclopropylmethyl)azepane (CID 131067593) is 4-chloro-1-(cyclopropylmethyl)azepane.
What is the SMILES notation for 4-chloro-1-(cyclopropylmethyl)azepane?
The canonical SMILES for 4-chloro-1-(cyclopropylmethyl)azepane is ClC1CCCN(CC2CC2)CC1.
What is the InChIKey of 4-chloro-1-(cyclopropylmethyl)azepane?
The InChIKey is WDGXQTBRFSTXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN/c11-10-2-1-6-12(7-5-10)8-9-3-4-9/h9-10H,1-8H2.
What are the key properties of 4-chloro-1-(cyclopropylmethyl)azepane?
4-chloro-1-(cyclopropylmethyl)azepane has a molecular weight of 187.71 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(cyclopropylmethyl)azepane is sourced from PubChem (CID 131067593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).