pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate

C14H19ClN2O2 — CID 169368034

IUPACpentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate
SMILESCCCCCOC(=O)c1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C14H19ClN2O2/c1-2-3-4-9-19-14(18)11-5-7-12(8-6-11)17-13(16)10-15/h5-8H,2-4,9-10H2,1H3,(H2,16,17)
InChIKeyVZAPVPADXCRBRR-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.26
Rot. Bonds7

About pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate

pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate (PubChem CID 169368034) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate
PubChem CID169368034
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namepentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate
SMILESCCCCCOC(=O)c1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C14H19ClN2O2/c1-2-3-4-9-19-14(18)11-5-7-12(8-6-11)17-13(16)10-15/h5-8H,2-4,9-10H2,1H3,(H2,16,17)
InChIKeyVZAPVPADXCRBRR-UHFFFAOYSA-N
XLogP3.26
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
pentyl 4-azidobenzoate
CID 141242648
pentyl 4-isocyanatobenzoate
CID 169354455
decyl 4-azidobenzoate
CID 141242646
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
4-[(1-amino-2-chloroethylidene)amino]benzamide
CID 169369705
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate?
The IUPAC name of pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate (CID 169368034) is pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate.
What is the SMILES notation for pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate?
The canonical SMILES for pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate is CCCCCOC(=O)c1ccc(/N=C(/N)CCl)cc1.
What is the InChIKey of pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate?
The InChIKey is VZAPVPADXCRBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-2-3-4-9-19-14(18)11-5-7-12(8-6-11)17-13(16)10-15/h5-8H,2-4,9-10H2,1H3,(H2,16,17).
What are the key properties of pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate?
pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate has a molecular weight of 282.77 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate is sourced from PubChem (CID 169368034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).