(1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine

C19H31N — CID 81390306

IUPAC(1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
SMILESCC(C)c1ccc(CN[C@@H](C)C2CCCCCC2)cc1
InChIInChI=1S/C19H31N/c1-15(2)18-12-10-17(11-13-18)14-20-16(3)19-8-6-4-5-7-9-19/h10-13,15-16,19-20H,4-9,14H2,1-3H3/t16-/m0/s1
InChIKeyQYLXWYRNLNPUEM-INIZCTEOSA-N
MW273.46 g/mol
LogP5.26
Rot. Bonds5

About (1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine

(1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine (PubChem CID 81390306) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is (1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
PubChem CID81390306
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name(1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
SMILESCC(C)c1ccc(CN[C@@H](C)C2CCCCCC2)cc1
InChIInChI=1S/C19H31N/c1-15(2)18-12-10-17(11-13-18)14-20-16(3)19-8-6-4-5-7-9-19/h10-13,15-16,19-20H,4-9,14H2,1-3H3/t16-/m0/s1
InChIKeyQYLXWYRNLNPUEM-INIZCTEOSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 81388470
(1S)-1-cyclohexyl-N-[(4-ethylphenyl)methyl]ethanamine
CID 81387895
(1R)-N-[(4-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81384290
(1S)-1-cyclopentyl-N-[(4-ethylphenyl)methyl]ethanamine
CID 81386101
(1R)-1-cyclopentyl-N-[(4-methylphenyl)methyl]ethanamine
CID 81394920
4-[(1-cyclohexylethylamino)methyl]-N,N-dimethylaniline
CID 43769966
(1S)-1-cyclobutyl-N-[(4-methylphenyl)methyl]ethanamine
CID 118957385
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
CID 103257924
(1S)-1-cycloheptyl-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 81389655
N-[(4-propan-2-ylphenyl)methyl]cycloheptanamine;hydrochloride
CID 17331879
(1S)-1-cyclohexyl-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 81384359

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine (CID 81390306) is (1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine is CC(C)c1ccc(CN[C@@H](C)C2CCCCCC2)cc1.
What is the InChIKey of (1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine?
The InChIKey is QYLXWYRNLNPUEM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31N/c1-15(2)18-12-10-17(11-13-18)14-20-16(3)19-8-6-4-5-7-9-19/h10-13,15-16,19-20H,4-9,14H2,1-3H3/t16-/m0/s1.
What are the key properties of (1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine?
(1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine has a molecular weight of 273.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 81390306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).