8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride

C10H13Cl2NO — CID 71758154

IUPAC8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
SMILESCl.NC1CCCOc2cc(Cl)ccc21
InChIInChI=1S/C10H12ClNO.ClH/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7;/h3-4,6,9H,1-2,5,12H2;1H
InChIKeyZRAQEMHFRRTQPF-UHFFFAOYSA-N
MW234.13 g/mol
LogP2.93
Rot. Bonds

About 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride

8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride (PubChem CID 71758154) has the molecular formula C10H13Cl2NO and a molecular weight of 234.13 g/mol. Its IUPAC name is 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride.

Molecular Properties

Compound Name8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
PubChem CID71758154
Molecular FormulaC10H13Cl2NO
Molecular Weight234.13 g/mol
Exact Mass233.04
IUPAC Name8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
SMILESCl.NC1CCCOc2cc(Cl)ccc21
InChIInChI=1S/C10H12ClNO.ClH/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7;/h3-4,6,9H,1-2,5,12H2;1H
InChIKeyZRAQEMHFRRTQPF-UHFFFAOYSA-N
XLogP2.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Chloro-6-phenoxybenzylamine
CID 2777206
1-(4-chloro-2-(3-chlorophenoxy)phenyl)-N-methylmethanamine
CID 44562612
1-(4-chloro-2-(p-tolyloxy)phenyl)-N-methylethanamine
CID 44563239
[4-[(4-Chlorophenyl)methoxy]phenyl]methanamine;hydrochloride
CID 76320939
(R)-2-(4-chlorophenoxy)-1-phenylethanamine
CID 11253662
(2-Chloro-6-methoxyphenyl)methanamine
CID 28965599
(4-Chloro-2-methoxyphenyl)methanamine
CID 50989198
(S)-2-(4-chlorophenoxy)-1-phenylethanamine
CID 11459294
[2-(3-Chloro-4-fluorophenoxy)phenyl]methanamine
CID 63880009
5-Amino-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin hydrochloride
CID 37754
8-Chloro-N,N-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine--hydrogen chloride (1/1)
CID 37758
1-Benzoxepin-5-amine, 2,3,4,5-tetrahydro-8-chloro-N-methyl-N-2-propenyl-, hydrochloride
CID 37760

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
The IUPAC name of 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride (CID 71758154) is 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride.
What is the SMILES notation for 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
The canonical SMILES for 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride is Cl.NC1CCCOc2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
The InChIKey is ZRAQEMHFRRTQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO.ClH/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7;/h3-4,6,9H,1-2,5,12H2;1H.
What are the key properties of 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride has a molecular weight of 234.13 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride is sourced from PubChem (CID 71758154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).