N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine

C18H28BrN — CID 81353913

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
SMILESCC1CCC(C(C)C)C(N[C@@H](C)c2ccc(Br)cc2)C1
InChIInChI=1S/C18H28BrN/c1-12(2)17-10-5-13(3)11-18(17)20-14(4)15-6-8-16(19)9-7-15/h6-9,12-14,17-18,20H,5,10-11H2,1-4H3/t13?,14-,17?,18?/m0/s1
InChIKeyQXYACCPSGPRCDN-RVFVAPPNSA-N
MW338.33 g/mol
LogP5.56
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine

N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine (PubChem CID 81353913) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
PubChem CID81353913
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
SMILESCC1CCC(C(C)C)C(N[C@@H](C)c2ccc(Br)cc2)C1
InChIInChI=1S/C18H28BrN/c1-12(2)17-10-5-13(3)11-18(17)20-14(4)15-6-8-16(19)9-7-15/h6-9,12-14,17-18,20H,5,10-11H2,1-4H3/t13?,14-,17?,18?/m0/s1
InChIKeyQXYACCPSGPRCDN-RVFVAPPNSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-iodophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 43784375
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 81347756
5-methyl-N-[(1R)-1-phenylethyl]-2-propan-2-ylcyclohexan-1-amine
CID 81350586
N-[1-(3-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 43426724
5-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]-2-propan-2-ylcyclohexan-1-amine
CID 43433961
N-[1-(3,4-dimethylphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 43710182
5-[1-[(5-methyl-2-propan-2-ylcyclohexyl)amino]ethyl]benzene-1,3-diol
CID 107705663
5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-propan-2-ylcyclohexan-1-amine
CID 81364343
N-[1-(3-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 43078452
N-[1-(4-bromophenyl)ethyl]-4-methylcyclohexan-1-amine
CID 43080674
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 81382365
N-[1-(4-bromophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43215999

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine (CID 81353913) is N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine is CC1CCC(C(C)C)C(N[C@@H](C)c2ccc(Br)cc2)C1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine?
The InChIKey is QXYACCPSGPRCDN-RVFVAPPNSA-N. The full InChI is InChI=1S/C18H28BrN/c1-12(2)17-10-5-13(3)11-18(17)20-14(4)15-6-8-16(19)9-7-15/h6-9,12-14,17-18,20H,5,10-11H2,1-4H3/t13?,14-,17?,18?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine?
N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine has a molecular weight of 338.33 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 81353913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).