1-(4-chlorobutyl)azepane

C10H20ClN — CID 22568254

IUPAC1-(4-chlorobutyl)azepane
SMILESClCCCCN1CCCCCC1
InChIInChI=1S/C10H20ClN/c11-7-3-6-10-12-8-4-1-2-5-9-12/h1-10H2
InChIKeyMKJFNOHPNCGYAI-UHFFFAOYSA-N
MW189.73 g/mol
LogP2.88
Rot. Bonds4

About 1-(4-chlorobutyl)azepane

1-(4-chlorobutyl)azepane (PubChem CID 22568254) has the molecular formula C10H20ClN and a molecular weight of 189.73 g/mol. Its IUPAC name is 1-(4-chlorobutyl)azepane.

Molecular Properties

Compound Name1-(4-chlorobutyl)azepane
PubChem CID22568254
Molecular FormulaC10H20ClN
Molecular Weight189.73 g/mol
Exact Mass189.13
IUPAC Name1-(4-chlorobutyl)azepane
SMILESClCCCCN1CCCCCC1
InChIInChI=1S/C10H20ClN/c11-7-3-6-10-12-8-4-1-2-5-9-12/h1-10H2
InChIKeyMKJFNOHPNCGYAI-UHFFFAOYSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.73
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(6-piperidin-1-ylhexyl)piperidine bromide
CID 53351438
3-(5-chloropentyl)-3-azaspiro[5.5]undecane
CID 63446917
1-(4-chlorobutyl)-4-methylpiperazine;dihydrochloride
CID 18413139
1-methyl-4-(4-piperidin-1-ylbutyl)piperazine
CID 54547768
8-(6-chlorohexyl)-8-azaspiro[4.5]decane
CID 63447004
1-(5-chloropentyl)-4-pentylpiperazine
CID 67898434
1-dodecylazepane
CID 3366129
1-octylazonane
CID 20533821
1-decylpiperidine
CID 4649960
9-piperidin-1-ylnonan-1-amine
CID 123762077
7-(azepan-1-yl)heptan-1-amine
CID 28597448
4-(4-piperidin-1-ylbutyl)thiomorpholine
CID 173179038

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)azepane?
The IUPAC name of 1-(4-chlorobutyl)azepane (CID 22568254) is 1-(4-chlorobutyl)azepane.
What is the SMILES notation for 1-(4-chlorobutyl)azepane?
The canonical SMILES for 1-(4-chlorobutyl)azepane is ClCCCCN1CCCCCC1.
What is the InChIKey of 1-(4-chlorobutyl)azepane?
The InChIKey is MKJFNOHPNCGYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClN/c11-7-3-6-10-12-8-4-1-2-5-9-12/h1-10H2.
What are the key properties of 1-(4-chlorobutyl)azepane?
1-(4-chlorobutyl)azepane has a molecular weight of 189.73 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)azepane is sourced from PubChem (CID 22568254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).