2-(benzylamino)-1-(4-nitrophenyl)ethanol

C15H16N2O3 — CID 2735476

IUPAC2-(benzylamino)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNCc2ccccc2)cc1
InChIInChI=1S/C15H16N2O3/c18-15(11-16-10-12-4-2-1-3-5-12)13-6-8-14(9-7-13)17(19)20/h1-9,15-16,18H,10-11H2
InChIKeyJDCPMOWSBPLTHF-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.42
Rot. Bonds6

About 2-(benzylamino)-1-(4-nitrophenyl)ethanol

2-(benzylamino)-1-(4-nitrophenyl)ethanol (PubChem CID 2735476) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(benzylamino)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(benzylamino)-1-(4-nitrophenyl)ethanol
PubChem CID2735476
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-(benzylamino)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNCc2ccccc2)cc1
InChIInChI=1S/C15H16N2O3/c18-15(11-16-10-12-4-2-1-3-5-12)13-6-8-14(9-7-13)17(19)20/h1-9,15-16,18H,10-11H2
InChIKeyJDCPMOWSBPLTHF-UHFFFAOYSA-N
XLogP2.42
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.42
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

(RS)-Nifenalol
CID 6317
Azidamfenicol
CID 62858
Chloramphenicol base
CID 69745
N-Acetyl-4-nitrophenylserinol
CID 4335
2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 92743
(1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 224171
Cambridge id 5554298
CID 2852165
N-[(1R,2R)-1,3-Dihydroxy-1-(4-nitrophenyl)-2-propanyl]acetamide
CID 247978
1-[1,3-Dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea
CID 4254738
Acetamide, 2,2-dibromo-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]-
CID 10251090
2-((4-Aminophenethyl)amino)-1-phenylethanol hydrochloride, (R)-
CID 52953007
Benzenemethanol, alpha-(((1-methylethyl)amino)methyl)-4-nitro-, monohydrochloride
CID 6316

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(benzylamino)-1-(4-nitrophenyl)ethanol (CID 2735476) is 2-(benzylamino)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(benzylamino)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(benzylamino)-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(C(O)CNCc2ccccc2)cc1.
What is the InChIKey of 2-(benzylamino)-1-(4-nitrophenyl)ethanol?
The InChIKey is JDCPMOWSBPLTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-15(11-16-10-12-4-2-1-3-5-12)13-6-8-14(9-7-13)17(19)20/h1-9,15-16,18H,10-11H2.
What are the key properties of 2-(benzylamino)-1-(4-nitrophenyl)ethanol?
2-(benzylamino)-1-(4-nitrophenyl)ethanol has a molecular weight of 272.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 2735476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).