3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol

C13H18N2O3 — CID 111457534

IUPAC3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(CNC(CCO)C2CC2)cc1
InChIInChI=1S/C13H18N2O3/c16-8-7-13(11-3-4-11)14-9-10-1-5-12(6-2-10)15(17)18/h1-2,5-6,11,13-14,16H,3-4,7-9H2
InChIKeyMFRVJMOAKHIIGX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.85
Rot. Bonds7

About 3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol

3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol (PubChem CID 111457534) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol
PubChem CID111457534
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(CNC(CCO)C2CC2)cc1
InChIInChI=1S/C13H18N2O3/c16-8-7-13(11-3-4-11)14-9-10-1-5-12(6-2-10)15(17)18/h1-2,5-6,11,13-14,16H,3-4,7-9H2
InChIKeyMFRVJMOAKHIIGX-UHFFFAOYSA-N
XLogP1.85
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.85
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

(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
N-ethyl-2-[(4-nitrophenyl)methylamino]propanamide
CID 43400092
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
2-[(4-nitrophenyl)methylamino]-N-pentan-3-ylpropanamide
CID 60875982
1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 60875393
2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 60875208
4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol
CID 111449092
N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol?
The IUPAC name of 3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol (CID 111457534) is 3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol.
What is the SMILES notation for 3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol?
The canonical SMILES for 3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol is O=[N+]([O-])c1ccc(CNC(CCO)C2CC2)cc1.
What is the InChIKey of 3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol?
The InChIKey is MFRVJMOAKHIIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-8-7-13(11-3-4-11)14-9-10-1-5-12(6-2-10)15(17)18/h1-2,5-6,11,13-14,16H,3-4,7-9H2.
What are the key properties of 3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol?
3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol has a molecular weight of 250.30 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol is sourced from PubChem (CID 111457534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).