2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol

C14H22N2O3 — CID 62014876

IUPAC2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol
SMILESCCC(CC)N(CCO)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3/c1-3-13(4-2)15(8-9-17)11-12-6-5-7-14(10-12)16(18)19/h5-7,10,13,17H,3-4,8-9,11H2,1-2H3
InChIKeyRJGOSRVUEVZFJT-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.58
Rot. Bonds8

About 2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol

2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol (PubChem CID 62014876) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol
PubChem CID62014876
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol
SMILESCCC(CC)N(CCO)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3/c1-3-13(4-2)15(8-9-17)11-12-6-5-7-14(10-12)16(18)19/h5-7,10,13,17H,3-4,8-9,11H2,1-2H3
InChIKeyRJGOSRVUEVZFJT-UHFFFAOYSA-N
XLogP2.58
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.58
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

2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
2-[(3-nitrophenyl)methyl-propylamino]ethanol
CID 30981311
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236
2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol
CID 62015496
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630
CID 157363920
CID 157363920
N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine
CID 66568364
2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 65227283
2-[pentan-3-yl(pyridin-3-ylmethyl)amino]ethanol
CID 62013906
1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea
CID 110908555
2-amino-N,3-dimethyl-N-[(3-nitrophenyl)methyl]pentanamide
CID 60944611

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol?
The IUPAC name of 2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol (CID 62014876) is 2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol.
What is the SMILES notation for 2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol?
The canonical SMILES for 2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol is CCC(CC)N(CCO)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol?
The InChIKey is RJGOSRVUEVZFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-13(4-2)15(8-9-17)11-12-6-5-7-14(10-12)16(18)19/h5-7,10,13,17H,3-4,8-9,11H2,1-2H3.
What are the key properties of 2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol?
2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol has a molecular weight of 266.34 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol is sourced from PubChem (CID 62014876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).