cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine

C16H24BrNO2 — CID 743571

IUPACcis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
SMILESCOc1cc(Br)c(CN[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C16H24BrNO2/c1-11-6-4-5-7-14(11)18-10-12-8-15(19-2)16(20-3)9-13(12)17/h8-9,11,14,18H,4-7,10H2,1-3H3/t11-,14+/m0/s1
InChIKeyUCXXVXIRWXGCGZ-SMDDNHRTSA-N
MW342.28 g/mol
LogP4.13
Rot. Bonds5

About cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine

cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine (PubChem CID 743571) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
PubChem CID743571
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Namecis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
SMILESCOc1cc(Br)c(CN[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C16H24BrNO2/c1-11-6-4-5-7-14(11)18-10-12-8-15(19-2)16(20-3)9-13(12)17/h8-9,11,14,18H,4-7,10H2,1-3H3/t11-,14+/m0/s1
InChIKeyUCXXVXIRWXGCGZ-SMDDNHRTSA-N
XLogP4.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64910368
cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 792195
N-[(2,4-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
CID 2852810
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601911
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]cyclohexanamine
CID 66535507
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63453715
(3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
CID 98485911
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
CID 55188586
N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 2988984
cis-(1S,2R)-N-[(3,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
CID 6962836
N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]propan-2-amine
CID 976640
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methylcyclopentan-1-amine
CID 55249228

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine?
The IUPAC name of cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine (CID 743571) is cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine.
What is the SMILES notation for cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine?
The canonical SMILES for cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine is COc1cc(Br)c(CN[C@@H]2CCCC[C@@H]2C)cc1OC.
What is the InChIKey of cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine?
The InChIKey is UCXXVXIRWXGCGZ-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-11-6-4-5-7-14(11)18-10-12-8-15(19-2)16(20-3)9-13(12)17/h8-9,11,14,18H,4-7,10H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine?
cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine is sourced from PubChem (CID 743571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).