9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H20ClN3O — CID 126811110

IUPAC9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc(Cl)c2c(c1)C(NCc1cncn1C)CCCO2
InChIInChI=1S/C16H20ClN3O/c1-11-6-13-15(19-9-12-8-18-10-20(12)2)4-3-5-21-16(13)14(17)7-11/h6-8,10,15,19H,3-5,9H2,1-2H3
InChIKeyDUPHEWQSBJNIGO-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.39
Rot. Bonds3

About 9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 126811110) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID126811110
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc(Cl)c2c(c1)C(NCc1cncn1C)CCCO2
InChIInChI=1S/C16H20ClN3O/c1-11-6-13-15(19-9-12-8-18-10-20(12)2)4-3-5-21-16(13)14(17)7-11/h6-8,10,15,19H,3-5,9H2,1-2H3
InChIKeyDUPHEWQSBJNIGO-UHFFFAOYSA-N
XLogP3.39
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 126811110) is 9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cc(Cl)c2c(c1)C(NCc1cncn1C)CCCO2.
What is the InChIKey of 9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is DUPHEWQSBJNIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-11-6-13-15(19-9-12-8-18-10-20(12)2)4-3-5-21-16(13)14(17)7-11/h6-8,10,15,19H,3-5,9H2,1-2H3.
What are the key properties of 9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 305.81 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-methyl-N-[(3-methylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 126811110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).