9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C14H18ClNO — CID 43512689

IUPAC9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(Cl)c2c1C(NC1CC1)CCCO2
InChIInChI=1S/C14H18ClNO/c1-9-4-7-11(15)14-13(9)12(3-2-8-17-14)16-10-5-6-10/h4,7,10,12,16H,2-3,5-6,8H2,1H3
InChIKeyIDUKNBNFRSUTSF-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.61
Rot. Bonds2

About 9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512689) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512689
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(Cl)c2c1C(NC1CC1)CCCO2
InChIInChI=1S/C14H18ClNO/c1-9-4-7-11(15)14-13(9)12(3-2-8-17-14)16-10-5-6-10/h4,7,10,12,16H,2-3,5-6,8H2,1H3
InChIKeyIDUKNBNFRSUTSF-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512689) is 9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1ccc(Cl)c2c1C(NC1CC1)CCCO2.
What is the InChIKey of 9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is IDUKNBNFRSUTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-9-4-7-11(15)14-13(9)12(3-2-8-17-14)16-10-5-6-10/h4,7,10,12,16H,2-3,5-6,8H2,1H3.
What are the key properties of 9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 251.76 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).