(1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine

C15H19Cl2N — CID 112739956

IUPAC(1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine
SMILESCC(NC1CCC[C@H]2C[C@@H]12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2N/c1-9(10-5-6-13(16)14(17)8-10)18-15-4-2-3-11-7-12(11)15/h5-6,8-9,11-12,15,18H,2-4,7H2,1H3/t9?,11-,12+,15?/m0/s1
InChIKeyIAVSOJCYVBCRLV-BDVFFMEPSA-N
MW284.23 g/mol
LogP4.83
Rot. Bonds3

About (1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine

(1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine (PubChem CID 112739956) has the molecular formula C15H19Cl2N and a molecular weight of 284.23 g/mol. Its IUPAC name is (1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine.

Molecular Properties

Compound Name(1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine
PubChem CID112739956
Molecular FormulaC15H19Cl2N
Molecular Weight284.23 g/mol
Exact Mass283.09
IUPAC Name(1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine
SMILESCC(NC1CCC[C@H]2C[C@@H]12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2N/c1-9(10-5-6-13(16)14(17)8-10)18-15-4-2-3-11-7-12(11)15/h5-6,8-9,11-12,15,18H,2-4,7H2,1H3/t9?,11-,12+,15?/m0/s1
InChIKeyIAVSOJCYVBCRLV-BDVFFMEPSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine?
The IUPAC name of (1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine (CID 112739956) is (1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine.
What is the SMILES notation for (1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine?
The canonical SMILES for (1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine is CC(NC1CCC[C@H]2C[C@@H]12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine?
The InChIKey is IAVSOJCYVBCRLV-BDVFFMEPSA-N. The full InChI is InChI=1S/C15H19Cl2N/c1-9(10-5-6-13(16)14(17)8-10)18-15-4-2-3-11-7-12(11)15/h5-6,8-9,11-12,15,18H,2-4,7H2,1H3/t9?,11-,12+,15?/m0/s1.
What are the key properties of (1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine?
(1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine has a molecular weight of 284.23 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine is sourced from PubChem (CID 112739956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).