3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol

C11H17N3O3 — CID 64540653

IUPAC3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
SMILESCc1cc(NCC(N)C(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-7-5-9(3-4-11(7)14(16)17)13-6-10(12)8(2)15/h3-5,8,10,13,15H,6,12H2,1-2H3
InChIKeyBNCVONXGGUJMMB-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.02
Rot. Bonds5

About 3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol

3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol (PubChem CID 64540653) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol.

Molecular Properties

Compound Name3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
PubChem CID64540653
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
SMILESCc1cc(NCC(N)C(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-7-5-9(3-4-11(7)14(16)17)13-6-10(12)8(2)15/h3-5,8,10,13,15H,6,12H2,1-2H3
InChIKeyBNCVONXGGUJMMB-UHFFFAOYSA-N
XLogP1.02
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.02
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

1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
CID 97325892
4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
CID 107475161
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol
CID 136559619
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 133273463
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol?
The IUPAC name of 3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol (CID 64540653) is 3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol.
What is the SMILES notation for 3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol?
The canonical SMILES for 3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol is Cc1cc(NCC(N)C(C)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol?
The InChIKey is BNCVONXGGUJMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7-5-9(3-4-11(7)14(16)17)13-6-10(12)8(2)15/h3-5,8,10,13,15H,6,12H2,1-2H3.
What are the key properties of 3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol?
3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol has a molecular weight of 239.28 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol is sourced from PubChem (CID 64540653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).