2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine

C10H21ClN2 — CID 53215657

IUPAC2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine
SMILESClCCNCCN1CCCCCC1
InChIInChI=1S/C10H21ClN2/c11-5-6-12-7-10-13-8-3-1-2-4-9-13/h12H,1-10H2
InChIKeyLGQVJKSAWIBIRU-UHFFFAOYSA-N
MW204.74 g/mol
LogP1.69
Rot. Bonds5

About 2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine

2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine (PubChem CID 53215657) has the molecular formula C10H21ClN2 and a molecular weight of 204.74 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine
PubChem CID53215657
Molecular FormulaC10H21ClN2
Molecular Weight204.74 g/mol
Exact Mass204.14
IUPAC Name2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine
SMILESClCCNCCN1CCCCCC1
InChIInChI=1S/C10H21ClN2/c11-5-6-12-7-10-13-8-3-1-2-4-9-13/h12H,1-10H2
InChIKeyLGQVJKSAWIBIRU-UHFFFAOYSA-N
XLogP1.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 19869583
N-(2-bromoethyl)-2-piperidin-1-ylethanamine
CID 46738415
N-(2-iodoethyl)-2-piperidin-1-ylethanamine
CID 122495031
N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride
CID 119031355
3-(2-piperidin-1-ylethylamino)propan-1-ol
CID 53211307
N-propyl-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 53215588
N-[2-(azepan-1-yl)ethyl]hexan-1-amine
CID 61239608
5-(2-piperidin-1-ylethylamino)pentan-1-ol
CID 62227725
4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923
N-(2-ethoxyethyl)-2-piperidin-1-ylethanamine
CID 60697193
N-[(2,3,4,5,6-pentamethylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 134545182
N-[2-(azepan-1-yl)ethyl]-4-methylpentan-1-amine
CID 62575903

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine?
The IUPAC name of 2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine (CID 53215657) is 2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine is ClCCNCCN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine?
The InChIKey is LGQVJKSAWIBIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClN2/c11-5-6-12-7-10-13-8-3-1-2-4-9-13/h12H,1-10H2.
What are the key properties of 2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine?
2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine has a molecular weight of 204.74 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 53215657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).