3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol

C13H20N2O4 — CID 103967393

IUPAC3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol
SMILESCOCCC(N)CC(O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-9-3-4-10(7-12(9)15(17)18)13(16)8-11(14)5-6-19-2/h3-4,7,11,13,16H,5-6,8,14H2,1-2H3
InChIKeyWCLOAECNODLJME-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.69
Rot. Bonds7

About 3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol

3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol (PubChem CID 103967393) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol.

Molecular Properties

Compound Name3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol
PubChem CID103967393
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol
SMILESCOCCC(N)CC(O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-9-3-4-10(7-12(9)15(17)18)13(16)8-11(14)5-6-19-2/h3-4,7,11,13,16H,5-6,8,14H2,1-2H3
InChIKeyWCLOAECNODLJME-UHFFFAOYSA-N
XLogP1.69
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.69
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-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol
CID 112629887
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174
[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid
CID 4830676
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
1-methoxy-N-[1-(4-methyl-3-nitrophenyl)ethyl]propan-2-amine
CID 43200931
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653
3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol
CID 110830686

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol?
The IUPAC name of 3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol (CID 103967393) is 3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol.
What is the SMILES notation for 3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol?
The canonical SMILES for 3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol is COCCC(N)CC(O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol?
The InChIKey is WCLOAECNODLJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9-3-4-10(7-12(9)15(17)18)13(16)8-11(14)5-6-19-2/h3-4,7,11,13,16H,5-6,8,14H2,1-2H3.
What are the key properties of 3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol?
3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol has a molecular weight of 268.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol is sourced from PubChem (CID 103967393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).