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

C14H18ClNO — CID 43512030

IUPAC7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc(Cl)cc2c1OCCCC2NC1CC1
InChIInChI=1S/C14H18ClNO/c1-9-7-10(15)8-12-13(16-11-4-5-11)3-2-6-17-14(9)12/h7-8,11,13,16H,2-6H2,1H3
InChIKeyBMINLMIVEFHGBB-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.61
Rot. Bonds2

About 7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512030) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512030
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc(Cl)cc2c1OCCCC2NC1CC1
InChIInChI=1S/C14H18ClNO/c1-9-7-10(15)8-12-13(16-11-4-5-11)3-2-6-17-14(9)12/h7-8,11,13,16H,2-6H2,1H3
InChIKeyBMINLMIVEFHGBB-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 7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512030) is 7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cc(Cl)cc2c1OCCCC2NC1CC1.
What is the InChIKey of 7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is BMINLMIVEFHGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-9-7-10(15)8-12-13(16-11-4-5-11)3-2-6-17-14(9)12/h7-8,11,13,16H,2-6H2,1H3.
What are the key properties of 7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-chloro-N-cyclopropyl-9-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 7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).