1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane

C14H21ClN2 — CID 79038526

IUPAC1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane
SMILESCCC1CCCN(Cc2cccc(Cl)n2)CC1
InChIInChI=1S/C14H21ClN2/c1-2-12-5-4-9-17(10-8-12)11-13-6-3-7-14(15)16-13/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyPJWPIMUZQARZQD-UHFFFAOYSA-N
MW252.79 g/mol
LogP3.75
Rot. Bonds3

About 1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane

1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane (PubChem CID 79038526) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane
PubChem CID79038526
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane
SMILESCCC1CCCN(Cc2cccc(Cl)n2)CC1
InChIInChI=1S/C14H21ClN2/c1-2-12-5-4-9-17(10-8-12)11-13-6-3-7-14(15)16-13/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyPJWPIMUZQARZQD-UHFFFAOYSA-N
XLogP3.75
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(piperidin-1-ylmethyl)pyridine
CID 13388686
[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]methanol
CID 79037993
1-[(6-chloro-2-pyridinyl)methyl]-4-cyclopropylpiperazine
CID 79038510
2-chloro-5-[(4-ethylpiperidin-1-yl)methyl]pyrazine
CID 103054128
[1-[(6-chloro-2-pyridinyl)methyl]-4-ethylpiperidin-2-yl]methanamine
CID 103353142
2-chloro-6-[(4,4-diethylpiperidin-1-yl)methyl]pyridine
CID 79240655
2-chloro-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 79037923
1-[(6-chloro-2-pyridinyl)methyl]-N-methylpiperidine-4-carboxamide
CID 79039473
N-propyl-6-[(4-propylazepan-1-yl)methyl]pyridin-2-amine
CID 79234189
[4-[(4-ethylazepan-1-yl)methyl]phenyl]methanol
CID 112631282
2-chloro-6-(3-ethylpiperidin-1-yl)pyridine
CID 63588602
N-[[6-[(3-ethylpiperidin-1-yl)methyl]-2-pyridinyl]methyl]-2-methylpropan-2-amine
CID 106905911

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane (CID 79038526) is 1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane is CCC1CCCN(Cc2cccc(Cl)n2)CC1.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane?
The InChIKey is PJWPIMUZQARZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-2-12-5-4-9-17(10-8-12)11-13-6-3-7-14(15)16-13/h3,6-7,12H,2,4-5,8-11H2,1H3.
What are the key properties of 1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane?
1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane has a molecular weight of 252.79 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane is sourced from PubChem (CID 79038526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).