3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol

C15H24N2O4 — CID 106171225

IUPAC3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol
SMILESCCCOc1cc(NC(C)(CC)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-4-10-21-14-11-12(6-7-13(14)17(19)20)16-15(3,5-2)8-9-18/h6-7,11,16,18H,4-5,8-10H2,1-3H3
InChIKeyHNGRSCVJCXKNFU-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.35
Rot. Bonds9

About 3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol

3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol (PubChem CID 106171225) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol.

Molecular Properties

Compound Name3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol
PubChem CID106171225
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol
SMILESCCCOc1cc(NC(C)(CC)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-4-10-21-14-11-12(6-7-13(14)17(19)20)16-15(3,5-2)8-9-18/h6-7,11,16,18H,4-5,8-10H2,1-3H3
InChIKeyHNGRSCVJCXKNFU-UHFFFAOYSA-N
XLogP3.35
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
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

2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 63887824
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365
2,3-dimethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 115310957
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
CID 79246995
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
3-methyl-3-[(6-nitro-3-pyridinyl)amino]pentan-1-ol
CID 106171127
N-(4-nitro-3-propoxyphenyl)azetidin-3-amine
CID 66186786
[1-(4-nitro-3-propoxyanilino)cyclopentyl]methanol
CID 63671999
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol?
The IUPAC name of 3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol (CID 106171225) is 3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol.
What is the SMILES notation for 3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol?
The canonical SMILES for 3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol is CCCOc1cc(NC(C)(CC)CCO)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol?
The InChIKey is HNGRSCVJCXKNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-4-10-21-14-11-12(6-7-13(14)17(19)20)16-15(3,5-2)8-9-18/h6-7,11,16,18H,4-5,8-10H2,1-3H3.
What are the key properties of 3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol?
3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol has a molecular weight of 296.37 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol is sourced from PubChem (CID 106171225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).