[(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate

C21H34N2O2 — CID 123758972

IUPAC[(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)C(Cc1ccccc1N)C1CCCCC1
InChIInChI=1S/C21H34N2O2/c1-15(25-20(24)23-21(2,3)4)18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)22/h8-9,12-13,15-16,18H,5-7,10-11,14,22H2,1-4H3,(H,23,24)/t15-,18?/m0/s1
InChIKeyHBHGETPSTUZCAZ-BUSXIPJBSA-N
MW346.52 g/mol
LogP4.92
Rot. Bonds5

About [(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate

[(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate (PubChem CID 123758972) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is [(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate
PubChem CID123758972
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name[(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)C(Cc1ccccc1N)C1CCCCC1
InChIInChI=1S/C21H34N2O2/c1-15(25-20(24)23-21(2,3)4)18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)22/h8-9,12-13,15-16,18H,5-7,10-11,14,22H2,1-4H3,(H,23,24)/t15-,18?/m0/s1
InChIKeyHBHGETPSTUZCAZ-BUSXIPJBSA-N
XLogP4.92
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-amino-1-cycloheptyl-2-oxoethyl] N-tert-butylcarbamate
CID 175449330
N-(2-aminophenyl)-3-cyclohexyl-2-methylpropanamide
CID 119422452
[(2S)-3-cyclohexyl-1-hydrazinyl-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 175450748
3-(2-aminophenyl)-N-(1-cyclohexylpropyl)propanamide
CID 62406368
[(2S,3R)-3-amino-4-cyclohexyl-5-phenylpentan-2-yl]carbamic acid
CID 67189068
2-(2-aminophenyl)-N-(1-cyclopropylethyl)-N-methylacetamide
CID 43568611
2-[3-(2-aminophenyl)propanoylamino]-N-tert-butylpropanamide;hydrochloride
CID 120609736
(3-cyclohexyl-2-oxobutyl) 2-aminobenzoate
CID 22153414
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954502
N-(2-aminophenyl)-3-cyclohexylbutanamide;hydrochloride
CID 119422685
(2-cyclohexylphenyl) N-tert-butylcarbamate
CID 174539940
[cyclohexyl(phenyl)methyl] 2-methylpropanoate;propane
CID 158475695

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate (CID 123758972) is [(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate is C[C@H](OC(=O)NC(C)(C)C)C(Cc1ccccc1N)C1CCCCC1.
What is the InChIKey of [(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate?
The InChIKey is HBHGETPSTUZCAZ-BUSXIPJBSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-15(25-20(24)23-21(2,3)4)18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)22/h8-9,12-13,15-16,18H,5-7,10-11,14,22H2,1-4H3,(H,23,24)/t15-,18?/m0/s1.
What are the key properties of [(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate?
[(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate has a molecular weight of 346.52 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(2-aminophenyl)-3-cyclohexylbutan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 123758972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).