2-(chloromethyl)-1-cycloheptylazepane

C14H26ClN — CID 116638619

IUPAC2-(chloromethyl)-1-cycloheptylazepane
SMILESClCC1CCCCCN1C1CCCCCC1
InChIInChI=1S/C14H26ClN/c15-12-14-10-6-3-7-11-16(14)13-8-4-1-2-5-9-13/h13-14H,1-12H2
InChIKeyHPBNRAKWEABFFK-UHFFFAOYSA-N
MW243.82 g/mol
LogP4.19
Rot. Bonds2

About 2-(chloromethyl)-1-cycloheptylazepane

2-(chloromethyl)-1-cycloheptylazepane (PubChem CID 116638619) has the molecular formula C14H26ClN and a molecular weight of 243.82 g/mol. Its IUPAC name is 2-(chloromethyl)-1-cycloheptylazepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-cycloheptylazepane
PubChem CID116638619
Molecular FormulaC14H26ClN
Molecular Weight243.82 g/mol
Exact Mass243.18
IUPAC Name2-(chloromethyl)-1-cycloheptylazepane
SMILESClCC1CCCCCN1C1CCCCCC1
InChIInChI=1S/C14H26ClN/c15-12-14-10-6-3-7-11-16(14)13-8-4-1-2-5-9-13/h13-14H,1-12H2
InChIKeyHPBNRAKWEABFFK-UHFFFAOYSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.82
LogP ≤ 54.19
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-cycloheptylazepan-2-yl)methanamine
CID 116640538
2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)ethanol
CID 75576493
(2S)-1-cyclopentyl-2-propylpiperidine
CID 170635716
(1-cyclopropylpiperidin-2-yl)methanamine
CID 83694601
3-(1-cycloheptylpiperidin-2-yl)propanoic acid
CID 65062233
2-(1-cyclopentylpyrrolidin-2-yl)ethanamine
CID 73440122
3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 139644525
N-[(1-cyclohexylpiperidin-2-yl)methyl]acetamide
CID 70842242
N-[(1-cyclopentylpiperidin-2-yl)methyl]-2-methylpropan-2-amine
CID 63849757
1-(1-cyclohexylpyrrolidin-2-yl)propan-2-one
CID 79546496
[(5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]methanol
CID 11344137
2-(chloromethyl)-1-methylpiperidine;hydrochloride
CID 12644392

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-cycloheptylazepane?
The IUPAC name of 2-(chloromethyl)-1-cycloheptylazepane (CID 116638619) is 2-(chloromethyl)-1-cycloheptylazepane.
What is the SMILES notation for 2-(chloromethyl)-1-cycloheptylazepane?
The canonical SMILES for 2-(chloromethyl)-1-cycloheptylazepane is ClCC1CCCCCN1C1CCCCCC1.
What is the InChIKey of 2-(chloromethyl)-1-cycloheptylazepane?
The InChIKey is HPBNRAKWEABFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN/c15-12-14-10-6-3-7-11-16(14)13-8-4-1-2-5-9-13/h13-14H,1-12H2.
What are the key properties of 2-(chloromethyl)-1-cycloheptylazepane?
2-(chloromethyl)-1-cycloheptylazepane has a molecular weight of 243.82 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-cycloheptylazepane is sourced from PubChem (CID 116638619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).