(3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one

C15H20BrNO — CID 138971920

IUPAC(3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one
SMILESCN(C[C@@]1(C)CCCC(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO/c1-15(9-3-4-14(18)10-15)11-17(2)13-7-5-12(16)6-8-13/h5-8H,3-4,9-11H2,1-2H3/t15-/m0/s1
InChIKeyJEHQIWOORLJHAT-HNNXBMFYSA-N
MW310.23 g/mol
LogP4.03
Rot. Bonds3

About (3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one

(3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one (PubChem CID 138971920) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is (3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one
PubChem CID138971920
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name(3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one
SMILESCN(C[C@@]1(C)CCCC(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO/c1-15(9-3-4-14(18)10-15)11-17(2)13-7-5-12(16)6-8-13/h5-8H,3-4,9-11H2,1-2H3/t15-/m0/s1
InChIKeyJEHQIWOORLJHAT-HNNXBMFYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one?
The IUPAC name of (3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one (CID 138971920) is (3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one.
What is the SMILES notation for (3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one?
The canonical SMILES for (3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one is CN(C[C@@]1(C)CCCC(=O)C1)c1ccc(Br)cc1.
What is the InChIKey of (3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one?
The InChIKey is JEHQIWOORLJHAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-15(9-3-4-14(18)10-15)11-17(2)13-7-5-12(16)6-8-13/h5-8H,3-4,9-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one?
(3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one has a molecular weight of 310.23 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-bromo-N-methylanilino)methyl]-3-methylcyclohexan-1-one is sourced from PubChem (CID 138971920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).