2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate

C29H39N3O8 — CID 157359425

IUPAC2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1ccc(OC)cc1[N+](=O)[O-].COc1ccc(C(C)(C)O)c(N)c1.COc1ccc(C(C)C)c(N)c1
InChIInChI=1S/C10H15NO2.C10H15NO.C9H9NO5/c1-10(2,12)8-5-4-7(13-3)6-9(8)11;1-7(2)9-5-4-8(12-3)6-10(9)11;1-14-6-3-4-7(9(11)15-2)8(5-6)10(12)13/h4-6,12H,11H2,1-3H3;4-7H,11H2,1-3H3;3-5H,1-2H3
InChIKeyBILPFGYBSYLYFZ-UHFFFAOYSA-N
MW557.64 g/mol
LogP5.30
Rot. Bonds7

About 2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate

2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate (PubChem CID 157359425) has the molecular formula C29H39N3O8 and a molecular weight of 557.64 g/mol. Its IUPAC name is 2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate
PubChem CID157359425
Molecular FormulaC29H39N3O8
Molecular Weight557.64 g/mol
Exact Mass557.27
IUPAC Name2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1ccc(OC)cc1[N+](=O)[O-].COc1ccc(C(C)(C)O)c(N)c1.COc1ccc(C(C)C)c(N)c1
InChIInChI=1S/C10H15NO2.C10H15NO.C9H9NO5/c1-10(2,12)8-5-4-7(13-3)6-9(8)11;1-7(2)9-5-4-8(12-3)6-10(9)11;1-14-6-3-4-7(9(11)15-2)8(5-6)10(12)13/h4-6,12H,11H2,1-3H3;4-7H,11H2,1-3H3;3-5H,1-2H3
InChIKeyBILPFGYBSYLYFZ-UHFFFAOYSA-N
XLogP5.30
TPSA169.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate
CID 125486354
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
CID 68655156
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
methyl 2-amino-5-methoxybenzoate
CID 13052275
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate?
The IUPAC name of 2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate (CID 157359425) is 2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate.
What is the SMILES notation for 2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate?
The canonical SMILES for 2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate is COC(=O)c1ccc(OC)cc1[N+](=O)[O-].COc1ccc(C(C)(C)O)c(N)c1.COc1ccc(C(C)C)c(N)c1.
What is the InChIKey of 2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate?
The InChIKey is BILPFGYBSYLYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.C10H15NO.C9H9NO5/c1-10(2,12)8-5-4-7(13-3)6-9(8)11;1-7(2)9-5-4-8(12-3)6-10(9)11;1-14-6-3-4-7(9(11)15-2)8(5-6)10(12)13/h4-6,12H,11H2,1-3H3;4-7H,11H2,1-3H3;3-5H,1-2H3.
What are the key properties of 2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate?
2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate has a molecular weight of 557.64 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methoxyphenyl)propan-2-ol;5-methoxy-2-propan-2-ylaniline;methyl 4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 157359425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).