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

C10H13Cl2NO — CID 71758150

IUPAC9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
SMILESCl.NC1CCCOc2c(Cl)cccc21
InChIInChI=1S/C10H12ClNO.ClH/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8;/h1,3-4,9H,2,5-6,12H2;1H
InChIKeyNOVYMKIZWZFVQQ-UHFFFAOYSA-N
MW234.13 g/mol
LogP2.93
Rot. Bonds

About 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride

9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride (PubChem CID 71758150) has the molecular formula C10H13Cl2NO and a molecular weight of 234.13 g/mol. Its IUPAC name is 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride.

Molecular Properties

Compound Name9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
PubChem CID71758150
Molecular FormulaC10H13Cl2NO
Molecular Weight234.13 g/mol
Exact Mass233.04
IUPAC Name9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
SMILESCl.NC1CCCOc2c(Cl)cccc21
InChIInChI=1S/C10H12ClNO.ClH/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8;/h1,3-4,9H,2,5-6,12H2;1H
InChIKeyNOVYMKIZWZFVQQ-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

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CID 55193760
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CID 36509
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
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CID 37760
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CID 43155019

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
The IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride (CID 71758150) is 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride.
What is the SMILES notation for 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
The canonical SMILES for 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride is Cl.NC1CCCOc2c(Cl)cccc21.
What is the InChIKey of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
The InChIKey is NOVYMKIZWZFVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO.ClH/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8;/h1,3-4,9H,2,5-6,12H2;1H.
What are the key properties of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
9-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 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride is sourced from PubChem (CID 71758150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).