(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol

C14H22N2O4 — CID 79246995

IUPAC(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
SMILESCCCOc1cc(N[C@H](CO)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-7-20-14-8-11(5-6-13(14)16(18)19)15-12(9-17)10(2)3/h5-6,8,10,12,15,17H,4,7,9H2,1-3H3/t12-/m1/s1
InChIKeyOKFMVBSFNZVJSH-GFCCVEGCSA-N
MW282.34 g/mol
LogP2.81
Rot. Bonds8

About (2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol

(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol (PubChem CID 79246995) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
PubChem CID79246995
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
SMILESCCCOc1cc(N[C@H](CO)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-7-20-14-8-11(5-6-13(14)16(18)19)15-12(9-17)10(2)3/h5-6,8,10,12,15,17H,4,7,9H2,1-3H3/t12-/m1/s1
InChIKeyOKFMVBSFNZVJSH-GFCCVEGCSA-N
XLogP2.81
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.81
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

N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid
CID 63672080
4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
CID 63676494
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol
CID 106171225
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol (CID 79246995) is (2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol is CCCOc1cc(N[C@H](CO)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of (2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol?
The InChIKey is OKFMVBSFNZVJSH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-7-20-14-8-11(5-6-13(14)16(18)19)15-12(9-17)10(2)3/h5-6,8,10,12,15,17H,4,7,9H2,1-3H3/t12-/m1/s1.
What are the key properties of (2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol?
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol is sourced from PubChem (CID 79246995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).