2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol

C16H24N2O3 — CID 115338787

IUPAC2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol
SMILESCC1CC(C)CC(NCC(O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H24N2O3/c1-11-7-12(2)9-14(8-11)17-10-16(19)13-3-5-15(6-4-13)18(20)21/h3-6,11-12,14,16-17,19H,7-10H2,1-2H3
InChIKeyNFFVNNFDEZZTNG-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.04
Rot. Bonds5

About 2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol

2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol (PubChem CID 115338787) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol
PubChem CID115338787
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol
SMILESCC1CC(C)CC(NCC(O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H24N2O3/c1-11-7-12(2)9-14(8-11)17-10-16(19)13-3-5-15(6-4-13)18(20)21/h3-6,11-12,14,16-17,19H,7-10H2,1-2H3
InChIKeyNFFVNNFDEZZTNG-UHFFFAOYSA-N
XLogP3.04
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethylcyclohexyl)amino]-1-(4-propan-2-ylphenyl)ethanol
CID 64733261
4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one
CID 106188907
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol
CID 81337971
2-[(2-methoxycyclopentyl)amino]-1-(4-nitrophenyl)ethanol
CID 115344969
2-[[2-(hydroxymethyl)cyclopentyl]amino]-1-(4-nitrophenyl)ethanol
CID 106360676
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol
CID 64733075
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
CID 51716100

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol (CID 115338787) is 2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol is CC1CC(C)CC(NCC(O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol?
The InChIKey is NFFVNNFDEZZTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-7-12(2)9-14(8-11)17-10-16(19)13-3-5-15(6-4-13)18(20)21/h3-6,11-12,14,16-17,19H,7-10H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol?
2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol has a molecular weight of 292.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 115338787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).