3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol

C12H18N2O3 — CID 66092473

IUPAC3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
SMILESCC(CCO)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-10(6-7-15)8-13-9-11-2-4-12(5-3-11)14(16)17/h2-5,10,13,15H,6-9H2,1H3
InChIKeyRZVBAQQLUVKERF-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.70
Rot. Bonds7

About 3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol

3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol (PubChem CID 66092473) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
PubChem CID66092473
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
SMILESCC(CCO)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-10(6-7-15)8-13-9-11-2-4-12(5-3-11)14(16)17/h2-5,10,13,15H,6-9H2,1H3
InChIKeyRZVBAQQLUVKERF-UHFFFAOYSA-N
XLogP1.70
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.70
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

2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
CID 103859631
4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol
CID 111449092
2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 115757471
(2R)-2-methoxy-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 124603860
4-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
CID 66090620
3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
CID 111119239
2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61219672
2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 43399991
2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine
CID 43207961
2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol
CID 81418493
N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol?
The IUPAC name of 3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol (CID 66092473) is 3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol.
What is the SMILES notation for 3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol?
The canonical SMILES for 3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol is CC(CCO)CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol?
The InChIKey is RZVBAQQLUVKERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-10(6-7-15)8-13-9-11-2-4-12(5-3-11)14(16)17/h2-5,10,13,15H,6-9H2,1H3.
What are the key properties of 3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol?
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol has a molecular weight of 238.29 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol is sourced from PubChem (CID 66092473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).