1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride

C15H22Cl3N — CID 11971663

IUPAC1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride
SMILESCl.ClCC1CCCCC(CCl)N1Cc1ccccc1
InChIInChI=1S/C15H21Cl2N.ClH/c16-10-14-8-4-5-9-15(11-17)18(14)12-13-6-2-1-3-7-13;/h1-3,6-7,14-15H,4-5,8-12H2;1H
InChIKeyYGTNVRSMNMHBEE-UHFFFAOYSA-N
MW322.71 g/mol
LogP4.70
Rot. Bonds4

About 1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride

1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride (PubChem CID 11971663) has the molecular formula C15H22Cl3N and a molecular weight of 322.71 g/mol. Its IUPAC name is 1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride.

Molecular Properties

Compound Name1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride
PubChem CID11971663
Molecular FormulaC15H22Cl3N
Molecular Weight322.71 g/mol
Exact Mass321.08
IUPAC Name1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride
SMILESCl.ClCC1CCCCC(CCl)N1Cc1ccccc1
InChIInChI=1S/C15H21Cl2N.ClH/c16-10-14-8-4-5-9-15(11-17)18(14)12-13-6-2-1-3-7-13;/h1-3,6-7,14-15H,4-5,8-12H2;1H
InChIKeyYGTNVRSMNMHBEE-UHFFFAOYSA-N
XLogP4.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,6S)-1-benzyl-6-(hydroxymethyl)piperidin-2-yl](113C)methanol
CID 59404485
2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile
CID 11118591
9-benzyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 102364241
1-benzyl-2-(2-chloroethyl)piperidine
CID 18473722
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
(1-benzyl-7-trimethylsilylazepan-2-yl)-trimethylsilane
CID 101036609
9-benzyl-3-cycloheptyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964952
(2S)-1-benzyl-2-propylpiperidine
CID 71407726
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride?
The IUPAC name of 1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride (CID 11971663) is 1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride.
What is the SMILES notation for 1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride?
The canonical SMILES for 1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride is Cl.ClCC1CCCCC(CCl)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride?
The InChIKey is YGTNVRSMNMHBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N.ClH/c16-10-14-8-4-5-9-15(11-17)18(14)12-13-6-2-1-3-7-13;/h1-3,6-7,14-15H,4-5,8-12H2;1H.
What are the key properties of 1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride?
1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride has a molecular weight of 322.71 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride is sourced from PubChem (CID 11971663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).