(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol

C17H19ClN2O3 — CID 51672063

IUPAC(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O3/c1-12(14-4-3-5-16(10-14)20(22)23)19(2)11-17(21)13-6-8-15(18)9-7-13/h3-10,12,17,21H,11H2,1-2H3/t12-,17-/m0/s1
InChIKeyVCUJXKBHPJPBAQ-SJCJKPOMSA-N
MW334.80 g/mol
LogP3.97
Rot. Bonds6

About (1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol

(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol (PubChem CID 51672063) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
PubChem CID51672063
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O3/c1-12(14-4-3-5-16(10-14)20(22)23)19(2)11-17(21)13-6-8-15(18)9-7-13/h3-10,12,17,21H,11H2,1-2H3/t12-,17-/m0/s1
InChIKeyVCUJXKBHPJPBAQ-SJCJKPOMSA-N
XLogP3.97
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 47011169
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200
N-(3-chloro-4-fluorophenyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 46563808
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111476648
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525700
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol?
The IUPAC name of (1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol (CID 51672063) is (1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol is C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol?
The InChIKey is VCUJXKBHPJPBAQ-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-12(14-4-3-5-16(10-14)20(22)23)19(2)11-17(21)13-6-8-15(18)9-7-13/h3-10,12,17,21H,11H2,1-2H3/t12-,17-/m0/s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol?
(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol has a molecular weight of 334.80 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol is sourced from PubChem (CID 51672063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).