[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane

C16H18ClNO2 — CID 144735667

IUPAC[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane
SMILESCC.NCc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H12ClNO2.C2H6/c15-12-5-3-11(4-6-12)14(17)18-13-7-1-10(9-16)2-8-13;1-2/h1-8H,9,16H2;1-2H3
InChIKeyKKLAXYVOCZOVKN-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.04
Rot. Bonds3

About [4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane

[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane (PubChem CID 144735667) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane
PubChem CID144735667
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane
SMILESCC.NCc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H12ClNO2.C2H6/c15-12-5-3-11(4-6-12)14(17)18-13-7-1-10(9-16)2-8-13;1-2/h1-8H,9,16H2;1-2H3
InChIKeyKKLAXYVOCZOVKN-UHFFFAOYSA-N
XLogP4.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl) 4-chlorobenzoate
CID 695931
(4-carbamoylphenyl) 4-(aminomethyl)benzoate
CID 166334939
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
(4-chlorophenyl)methanamine;(4-methoxyphenyl)methanamine
CID 69469244
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane?
The IUPAC name of [4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane (CID 144735667) is [4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane.
What is the SMILES notation for [4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane?
The canonical SMILES for [4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane is CC.NCc1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane?
The InChIKey is KKLAXYVOCZOVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2.C2H6/c15-12-5-3-11(4-6-12)14(17)18-13-7-1-10(9-16)2-8-13;1-2/h1-8H,9,16H2;1-2H3.
What are the key properties of [4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane?
[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane has a molecular weight of 291.78 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane is sourced from PubChem (CID 144735667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).