1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol

C15H15ClN2O3 — CID 133300983

IUPAC1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCC(O)Cc1ccccc1
InChIInChI=1S/C15H15ClN2O3/c16-12-6-7-14(15(9-12)18(20)21)17-10-13(19)8-11-4-2-1-3-5-11/h1-7,9,13,17,19H,8,10H2
InChIKeyGSORZYLXRMTYKK-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.26
Rot. Bonds6

About 1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol

1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol (PubChem CID 133300983) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol
PubChem CID133300983
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCC(O)Cc1ccccc1
InChIInChI=1S/C15H15ClN2O3/c16-12-6-7-14(15(9-12)18(20)21)17-10-13(19)8-11-4-2-1-3-5-11/h1-7,9,13,17,19H,8,10H2
InChIKeyGSORZYLXRMTYKK-UHFFFAOYSA-N
XLogP3.26
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.26
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

4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol
CID 111104738
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107474966
2-[(2-hydroxy-3-phenylpropyl)amino]-5-nitrobenzenesulfonamide
CID 133300989
2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate
CID 22215643
1-(3-nitroanilino)-3-phenylpropan-2-ol
CID 166083166
N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 2883672
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
CID 168640845
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol?
The IUPAC name of 1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol (CID 133300983) is 1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol.
What is the SMILES notation for 1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol?
The canonical SMILES for 1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol is O=[N+]([O-])c1cc(Cl)ccc1NCC(O)Cc1ccccc1.
What is the InChIKey of 1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol?
The InChIKey is GSORZYLXRMTYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c16-12-6-7-14(15(9-12)18(20)21)17-10-13(19)8-11-4-2-1-3-5-11/h1-7,9,13,17,19H,8,10H2.
What are the key properties of 1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol?
1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol has a molecular weight of 306.75 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol is sourced from PubChem (CID 133300983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).