[4-(dibutylamino)-3-nitrophenyl]methanol

C15H24N2O3 — CID 28983399

IUPAC[4-(dibutylamino)-3-nitrophenyl]methanol
SMILESCCCCN(CCCC)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-3-5-9-16(10-6-4-2)14-8-7-13(12-18)11-15(14)17(19)20/h7-8,11,18H,3-6,9-10,12H2,1-2H3
InChIKeyITLQQPHMVJZDOS-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.49
Rot. Bonds9

About [4-(dibutylamino)-3-nitrophenyl]methanol

[4-(dibutylamino)-3-nitrophenyl]methanol (PubChem CID 28983399) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is [4-(dibutylamino)-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(dibutylamino)-3-nitrophenyl]methanol
PubChem CID28983399
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name[4-(dibutylamino)-3-nitrophenyl]methanol
SMILESCCCCN(CCCC)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-3-5-9-16(10-6-4-2)14-8-7-13(12-18)11-15(14)17(19)20/h7-8,11,18H,3-6,9-10,12H2,1-2H3
InChIKeyITLQQPHMVJZDOS-UHFFFAOYSA-N
XLogP3.49
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.49
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-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
CID 98015065
[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol
CID 115658800
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
CID 113475850
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
2-(N-butyl-5-chloro-2-nitroanilino)ethanol
CID 113316454
N,N-didecyl-4,5-diiodo-2-nitroaniline
CID 10919462
N,N-diheptyl-2-nitroaniline
CID 139722585

Frequently Asked Questions

What is the IUPAC name of [4-(dibutylamino)-3-nitrophenyl]methanol?
The IUPAC name of [4-(dibutylamino)-3-nitrophenyl]methanol (CID 28983399) is [4-(dibutylamino)-3-nitrophenyl]methanol.
What is the SMILES notation for [4-(dibutylamino)-3-nitrophenyl]methanol?
The canonical SMILES for [4-(dibutylamino)-3-nitrophenyl]methanol is CCCCN(CCCC)c1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of [4-(dibutylamino)-3-nitrophenyl]methanol?
The InChIKey is ITLQQPHMVJZDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-3-5-9-16(10-6-4-2)14-8-7-13(12-18)11-15(14)17(19)20/h7-8,11,18H,3-6,9-10,12H2,1-2H3.
What are the key properties of [4-(dibutylamino)-3-nitrophenyl]methanol?
[4-(dibutylamino)-3-nitrophenyl]methanol has a molecular weight of 280.37 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dibutylamino)-3-nitrophenyl]methanol is sourced from PubChem (CID 28983399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).