3-phenylpropyl 3-amino-2-chlorobenzoate

C16H16ClNO2 — CID 115936018

IUPAC3-phenylpropyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCCCc2ccccc2)c1Cl
InChIInChI=1S/C16H16ClNO2/c17-15-13(9-4-10-14(15)18)16(19)20-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10H,5,8,11,18H2
InChIKeyNSPVKAMWFXZJNK-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.71
Rot. Bonds5

About 3-phenylpropyl 3-amino-2-chlorobenzoate

3-phenylpropyl 3-amino-2-chlorobenzoate (PubChem CID 115936018) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 3-phenylpropyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name3-phenylpropyl 3-amino-2-chlorobenzoate
PubChem CID115936018
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name3-phenylpropyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCCCc2ccccc2)c1Cl
InChIInChI=1S/C16H16ClNO2/c17-15-13(9-4-10-14(15)18)16(19)20-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10H,5,8,11,18H2
InChIKeyNSPVKAMWFXZJNK-UHFFFAOYSA-N
XLogP3.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
3-fluoropropyl 3-amino-2-chlorobenzoate
CID 112580319
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate
CID 112580316
3-phenylpropyl 3-amino-4,5-dichlorobenzoate
CID 63450185
3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
CID 112580372
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
CID 115936135
3-phenylpropyl 4-chlorobenzoate
CID 576426
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
3-amino-2-(4-phenylbutoxy)benzamide
CID 107873607

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-amino-2-chlorobenzoate?
The IUPAC name of 3-phenylpropyl 3-amino-2-chlorobenzoate (CID 115936018) is 3-phenylpropyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for 3-phenylpropyl 3-amino-2-chlorobenzoate?
The canonical SMILES for 3-phenylpropyl 3-amino-2-chlorobenzoate is Nc1cccc(C(=O)OCCCc2ccccc2)c1Cl.
What is the InChIKey of 3-phenylpropyl 3-amino-2-chlorobenzoate?
The InChIKey is NSPVKAMWFXZJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c17-15-13(9-4-10-14(15)18)16(19)20-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10H,5,8,11,18H2.
What are the key properties of 3-phenylpropyl 3-amino-2-chlorobenzoate?
3-phenylpropyl 3-amino-2-chlorobenzoate has a molecular weight of 289.76 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 115936018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).