4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol

C12H18N2O4 — CID 66107109

IUPAC4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
SMILESCOc1ccc(NCC(C)CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-9(5-6-15)8-13-11-4-3-10(18-2)7-12(11)14(16)17/h3-4,7,9,13,15H,5-6,8H2,1-2H3
InChIKeyBLPUZHKOVPIPOA-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.03
Rot. Bonds7

About 4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol

4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol (PubChem CID 66107109) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
PubChem CID66107109
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
SMILESCOc1ccc(NCC(C)CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-9(5-6-15)8-13-11-4-3-10(18-2)7-12(11)14(16)17/h3-4,7,9,13,15H,5-6,8H2,1-2H3
InChIKeyBLPUZHKOVPIPOA-UHFFFAOYSA-N
XLogP2.03
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-methoxy-2-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 114268068
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid
CID 65224121
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976
2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol?
The IUPAC name of 4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol (CID 66107109) is 4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol.
What is the SMILES notation for 4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol?
The canonical SMILES for 4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol is COc1ccc(NCC(C)CCO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol?
The InChIKey is BLPUZHKOVPIPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(5-6-15)8-13-11-4-3-10(18-2)7-12(11)14(16)17/h3-4,7,9,13,15H,5-6,8H2,1-2H3.
What are the key properties of 4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol?
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol has a molecular weight of 254.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 66107109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).