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

C15H21NO — CID 43512134

IUPACN-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(C)c2c1OCCCC2NC1CC1
InChIInChI=1S/C15H21NO/c1-10-5-6-11(2)15-14(10)13(4-3-9-17-15)16-12-7-8-12/h5-6,12-13,16H,3-4,7-9H2,1-2H3
InChIKeyLCKYDQLVFPNVNT-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.27
Rot. Bonds2

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

N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512134) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512134
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC NameN-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(C)c2c1OCCCC2NC1CC1
InChIInChI=1S/C15H21NO/c1-10-5-6-11(2)15-14(10)13(4-3-9-17-15)16-12-7-8-12/h5-6,12-13,16H,3-4,7-9H2,1-2H3
InChIKeyLCKYDQLVFPNVNT-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512134) is N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1ccc(C)c2c1OCCCC2NC1CC1.
What is the InChIKey of N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is LCKYDQLVFPNVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-10-5-6-11(2)15-14(10)13(4-3-9-17-15)16-12-7-8-12/h5-6,12-13,16H,3-4,7-9H2,1-2H3.
What are the key properties of N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 231.34 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).