[4-[butyl(methyl)amino]-3-nitrophenyl]methanol

C12H18N2O3 — CID 28963485

IUPAC[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
SMILESCCCCN(C)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-4-7-13(2)11-6-5-10(9-15)8-12(11)14(16)17/h5-6,8,15H,3-4,7,9H2,1-2H3
InChIKeyMXJWPCVMXDGWGC-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.32
Rot. Bonds6

About [4-[butyl(methyl)amino]-3-nitrophenyl]methanol

[4-[butyl(methyl)amino]-3-nitrophenyl]methanol (PubChem CID 28963485) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is [4-[butyl(methyl)amino]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
PubChem CID28963485
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
SMILESCCCCN(C)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-4-7-13(2)11-6-5-10(9-15)8-12(11)14(16)17/h5-6,8,15H,3-4,7,9H2,1-2H3
InChIKeyMXJWPCVMXDGWGC-UHFFFAOYSA-N
XLogP2.32
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
CID 98015065
[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol
CID 115658800
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
CID 113475850
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
2-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate
CID 86921612
3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
CID 112737697

Frequently Asked Questions

What is the IUPAC name of [4-[butyl(methyl)amino]-3-nitrophenyl]methanol?
The IUPAC name of [4-[butyl(methyl)amino]-3-nitrophenyl]methanol (CID 28963485) is [4-[butyl(methyl)amino]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[butyl(methyl)amino]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[butyl(methyl)amino]-3-nitrophenyl]methanol is CCCCN(C)c1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of [4-[butyl(methyl)amino]-3-nitrophenyl]methanol?
The InChIKey is MXJWPCVMXDGWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-4-7-13(2)11-6-5-10(9-15)8-12(11)14(16)17/h5-6,8,15H,3-4,7,9H2,1-2H3.
What are the key properties of [4-[butyl(methyl)amino]-3-nitrophenyl]methanol?
[4-[butyl(methyl)amino]-3-nitrophenyl]methanol has a molecular weight of 238.29 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butyl(methyl)amino]-3-nitrophenyl]methanol is sourced from PubChem (CID 28963485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).