(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol

C16H18N2O3 — CID 95775382

IUPAC(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H](CCCO)c2ccccc2)cc1
InChIInChI=1S/C16H18N2O3/c19-12-4-7-16(13-5-2-1-3-6-13)17-14-8-10-15(11-9-14)18(20)21/h1-3,5-6,8-11,16-17,19H,4,7,12H2/t16-/m1/s1
InChIKeyUJZZBFDWQMJRGA-MRXNPFEDSA-N
MW286.33 g/mol
LogP3.52
Rot. Bonds7

About (4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol

(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol (PubChem CID 95775382) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol.

Molecular Properties

Compound Name(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
PubChem CID95775382
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H](CCCO)c2ccccc2)cc1
InChIInChI=1S/C16H18N2O3/c19-12-4-7-16(13-5-2-1-3-6-13)17-14-8-10-15(11-9-14)18(20)21/h1-3,5-6,8-11,16-17,19H,4,7,12H2/t16-/m1/s1
InChIKeyUJZZBFDWQMJRGA-MRXNPFEDSA-N
XLogP3.52
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.52
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

N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
CID 141410498
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol
CID 111778073
benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
CID 135026679
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204
2-(4-fluoroanilino)-2-(4-nitrophenyl)ethanol
CID 75238031
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline
CID 133453604

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol?
The IUPAC name of (4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol (CID 95775382) is (4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol.
What is the SMILES notation for (4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol?
The canonical SMILES for (4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol is O=[N+]([O-])c1ccc(N[C@H](CCCO)c2ccccc2)cc1.
What is the InChIKey of (4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol?
The InChIKey is UJZZBFDWQMJRGA-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-12-4-7-16(13-5-2-1-3-6-13)17-14-8-10-15(11-9-14)18(20)21/h1-3,5-6,8-11,16-17,19H,4,7,12H2/t16-/m1/s1.
What are the key properties of (4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol?
(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol has a molecular weight of 286.33 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol is sourced from PubChem (CID 95775382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).