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

C14H22N2O4 — CID 65109365

IUPAC2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
SMILESCCCOc1cc(NCC(C)(O)CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-8-20-13-9-11(6-7-12(13)16(18)19)15-10-14(3,17)5-2/h6-7,9,15,17H,4-5,8,10H2,1-3H3
InChIKeyNVRHTRUEXZGOMF-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.96
Rot. Bonds8

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

2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol (PubChem CID 65109365) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
PubChem CID65109365
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
SMILESCCCOc1cc(NCC(C)(O)CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-8-20-13-9-11(6-7-12(13)16(18)19)15-10-14(3,17)5-2/h6-7,9,15,17H,4-5,8,10H2,1-3H3
InChIKeyNVRHTRUEXZGOMF-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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

3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol
CID 106171225
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 63887824
4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline
CID 63671088
N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline
CID 63671918
N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
CID 63670774
N-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetamide
CID 63670428
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
2,3-dimethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 115310957
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline
CID 63669921

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol?
The IUPAC name of 2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol (CID 65109365) is 2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol.
What is the SMILES notation for 2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol?
The canonical SMILES for 2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol is CCCOc1cc(NCC(C)(O)CC)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol?
The InChIKey is NVRHTRUEXZGOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-8-20-13-9-11(6-7-12(13)16(18)19)15-10-14(3,17)5-2/h6-7,9,15,17H,4-5,8,10H2,1-3H3.
What are the key properties of 2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol?
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol is sourced from PubChem (CID 65109365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).