4-cyanobutyl 3-amino-4-methoxybenzoate

C13H16N2O3 — CID 54965689

IUPAC4-cyanobutyl 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCC#N)cc1N
InChIInChI=1S/C13H16N2O3/c1-17-12-6-5-10(9-11(12)15)13(16)18-8-4-2-3-7-14/h5-6,9H,2-4,8,15H2,1H3
InChIKeyIWBDYTUMJNSFKW-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.13
Rot. Bonds6

About 4-cyanobutyl 3-amino-4-methoxybenzoate

4-cyanobutyl 3-amino-4-methoxybenzoate (PubChem CID 54965689) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-cyanobutyl 3-amino-4-methoxybenzoate.

Molecular Properties

Compound Name4-cyanobutyl 3-amino-4-methoxybenzoate
PubChem CID54965689
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-cyanobutyl 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCC#N)cc1N
InChIInChI=1S/C13H16N2O3/c1-17-12-6-5-10(9-11(12)15)13(16)18-8-4-2-3-7-14/h5-6,9H,2-4,8,15H2,1H3
InChIKeyIWBDYTUMJNSFKW-UHFFFAOYSA-N
XLogP2.13
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-cyanopropyl 3-amino-4-ethoxybenzoate
CID 61321472
hexyl 3-amino-4-methoxybenzoate
CID 61310261
3-fluoropropyl 3-amino-4-methoxybenzoate
CID 81113544
2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
CID 61308324
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
3-cyanopropyl 4-amino-3-chlorobenzoate
CID 78998261
3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 24530110
3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide
CID 61116424
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
5-cyanopentyl benzoate
CID 118627179
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
3-cyanopropyl 3-cyanobenzoate
CID 46573563

Frequently Asked Questions

What is the IUPAC name of 4-cyanobutyl 3-amino-4-methoxybenzoate?
The IUPAC name of 4-cyanobutyl 3-amino-4-methoxybenzoate (CID 54965689) is 4-cyanobutyl 3-amino-4-methoxybenzoate.
What is the SMILES notation for 4-cyanobutyl 3-amino-4-methoxybenzoate?
The canonical SMILES for 4-cyanobutyl 3-amino-4-methoxybenzoate is COc1ccc(C(=O)OCCCCC#N)cc1N.
What is the InChIKey of 4-cyanobutyl 3-amino-4-methoxybenzoate?
The InChIKey is IWBDYTUMJNSFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-12-6-5-10(9-11(12)15)13(16)18-8-4-2-3-7-14/h5-6,9H,2-4,8,15H2,1H3.
What are the key properties of 4-cyanobutyl 3-amino-4-methoxybenzoate?
4-cyanobutyl 3-amino-4-methoxybenzoate has a molecular weight of 248.28 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutyl 3-amino-4-methoxybenzoate is sourced from PubChem (CID 54965689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).