(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol

C16H16ClNO3 — CID 101391114

IUPAC(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)[C@H](Cl)c1ccccc1
InChIInChI=1S/C16H16ClNO3/c1-11(15(17)12-5-3-2-4-6-12)16(19)13-7-9-14(10-8-13)18(20)21/h2-11,15-16,19H,1H3/t11-,15+,16+/m1/s1
InChIKeyQUUORZVZINRLNQ-RLCCDNCMSA-N
MW305.76 g/mol
LogP4.24
Rot. Bonds5

About (1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol

(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol (PubChem CID 101391114) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is (1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol
PubChem CID101391114
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)[C@H](Cl)c1ccccc1
InChIInChI=1S/C16H16ClNO3/c1-11(15(17)12-5-3-2-4-6-12)16(19)13-7-9-14(10-8-13)18(20)21/h2-11,15-16,19H,1H3/t11-,15+,16+/m1/s1
InChIKeyQUUORZVZINRLNQ-RLCCDNCMSA-N
XLogP4.24
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
(4-nitrophenyl)-phenylmethanamine
CID 19975165
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648047
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648034
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate
CID 165340458
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid
CID 174686694

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol?
The IUPAC name of (1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol (CID 101391114) is (1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol.
What is the SMILES notation for (1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol?
The canonical SMILES for (1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol is C[C@@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)[C@H](Cl)c1ccccc1.
What is the InChIKey of (1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol?
The InChIKey is QUUORZVZINRLNQ-RLCCDNCMSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-11(15(17)12-5-3-2-4-6-12)16(19)13-7-9-14(10-8-13)18(20)21/h2-11,15-16,19H,1H3/t11-,15+,16+/m1/s1.
What are the key properties of (1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol?
(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol has a molecular weight of 305.76 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol is sourced from PubChem (CID 101391114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).