3-[(4-nitroanilino)methyl]pentan-3-ol

C12H18N2O3 — CID 62060213

IUPAC3-[(4-nitroanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-3-12(15,4-2)9-13-10-5-7-11(8-6-10)14(16)17/h5-8,13,15H,3-4,9H2,1-2H3
InChIKeyLXMHEKGBZUOQBO-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.56
Rot. Bonds6

About 3-[(4-nitroanilino)methyl]pentan-3-ol

3-[(4-nitroanilino)methyl]pentan-3-ol (PubChem CID 62060213) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[(4-nitroanilino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(4-nitroanilino)methyl]pentan-3-ol
PubChem CID62060213
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[(4-nitroanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-3-12(15,4-2)9-13-10-5-7-11(8-6-10)14(16)17/h5-8,13,15H,3-4,9H2,1-2H3
InChIKeyLXMHEKGBZUOQBO-UHFFFAOYSA-N
XLogP2.56
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.56
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-ethyl-2-[(4-nitroanilino)methyl]butan-1-ol
CID 81413516
3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
CID 62059734
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
(2R)-2-methyl-2-(4-nitroanilino)butanenitrile
CID 125486832
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
CID 80842997
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitroanilino)methyl]pentan-3-ol?
The IUPAC name of 3-[(4-nitroanilino)methyl]pentan-3-ol (CID 62060213) is 3-[(4-nitroanilino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(4-nitroanilino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(4-nitroanilino)methyl]pentan-3-ol is CCC(O)(CC)CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitroanilino)methyl]pentan-3-ol?
The InChIKey is LXMHEKGBZUOQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-12(15,4-2)9-13-10-5-7-11(8-6-10)14(16)17/h5-8,13,15H,3-4,9H2,1-2H3.
What are the key properties of 3-[(4-nitroanilino)methyl]pentan-3-ol?
3-[(4-nitroanilino)methyl]pentan-3-ol has a molecular weight of 238.29 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitroanilino)methyl]pentan-3-ol is sourced from PubChem (CID 62060213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).