3-(3-methoxy-4-nitroanilino)propan-1-ol

C10H14N2O4 — CID 63670416

IUPAC3-(3-methoxy-4-nitroanilino)propan-1-ol
SMILESCOc1cc(NCCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4/c1-16-10-7-8(11-5-2-6-13)3-4-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3
InChIKeyRLIRRWQWYGTLQD-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.40
Rot. Bonds6

About 3-(3-methoxy-4-nitroanilino)propan-1-ol

3-(3-methoxy-4-nitroanilino)propan-1-ol (PubChem CID 63670416) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(3-methoxy-4-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(3-methoxy-4-nitroanilino)propan-1-ol
PubChem CID63670416
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-(3-methoxy-4-nitroanilino)propan-1-ol
SMILESCOc1cc(NCCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4/c1-16-10-7-8(11-5-2-6-13)3-4-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3
InChIKeyRLIRRWQWYGTLQD-UHFFFAOYSA-N
XLogP1.40
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol
CID 133495818
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
3-(4-bromo-3-methoxyanilino)propan-1-ol
CID 80526981
N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide
CID 63671283
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-nitroanilino)propan-1-ol?
The IUPAC name of 3-(3-methoxy-4-nitroanilino)propan-1-ol (CID 63670416) is 3-(3-methoxy-4-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(3-methoxy-4-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(3-methoxy-4-nitroanilino)propan-1-ol is COc1cc(NCCCO)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-4-nitroanilino)propan-1-ol?
The InChIKey is RLIRRWQWYGTLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-16-10-7-8(11-5-2-6-13)3-4-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3.
What are the key properties of 3-(3-methoxy-4-nitroanilino)propan-1-ol?
3-(3-methoxy-4-nitroanilino)propan-1-ol has a molecular weight of 226.23 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-nitroanilino)propan-1-ol is sourced from PubChem (CID 63670416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).