4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol

C12H18N2O4 — CID 133438314

IUPAC4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol
SMILESCC(CCCO)Nc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-9(3-2-6-15)13-11-7-10(8-16)4-5-12(11)14(17)18/h4-5,7,9,13,15-16H,2-3,6,8H2,1H3
InChIKeyQHRMBAZMXKABPZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.66
Rot. Bonds7

About 4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol

4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol (PubChem CID 133438314) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol
PubChem CID133438314
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol
SMILESCC(CCCO)Nc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-9(3-2-6-15)13-11-7-10(8-16)4-5-12(11)14(17)18/h4-5,7,9,13,15-16H,2-3,6,8H2,1H3
InChIKeyQHRMBAZMXKABPZ-UHFFFAOYSA-N
XLogP1.66
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-(5-chloro-2-nitroanilino)hexanoic acid
CID 82846242
4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol
CID 133412343
3-(hexan-2-ylamino)-4-nitrobenzamide
CID 82995731
1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
CID 133437767
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
4-[(8-nitroquinolin-4-yl)amino]pentan-1-ol
CID 83060786
4-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
2-nitro-N-nonan-2-ylaniline
CID 43718170
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762

Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol?
The IUPAC name of 4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol (CID 133438314) is 4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol.
What is the SMILES notation for 4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol?
The canonical SMILES for 4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol is CC(CCCO)Nc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol?
The InChIKey is QHRMBAZMXKABPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(3-2-6-15)13-11-7-10(8-16)4-5-12(11)14(17)18/h4-5,7,9,13,15-16H,2-3,6,8H2,1H3.
What are the key properties of 4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol?
4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol has a molecular weight of 254.29 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol is sourced from PubChem (CID 133438314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).