methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate

C16H24ClNO2 — CID 82351293

IUPACmethyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
SMILESCCCCCNC(CC(=O)OC)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO2/c1-3-4-5-10-18-15(12-16(19)20-2)11-13-6-8-14(17)9-7-13/h6-9,15,18H,3-5,10-12H2,1-2H3
InChIKeyRAPLKYRQYXEZHA-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.59
Rot. Bonds9

About methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate

methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate (PubChem CID 82351293) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
PubChem CID82351293
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Namemethyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
SMILESCCCCCNC(CC(=O)OC)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO2/c1-3-4-5-10-18-15(12-16(19)20-2)11-13-6-8-14(17)9-7-13/h6-9,15,18H,3-5,10-12H2,1-2H3
InChIKeyRAPLKYRQYXEZHA-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-fluoro-3-methylphenyl)-3-(pentylamino)butanoate
CID 82351496
methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate
CID 82351285
methyl 3-(2-methoxyethylamino)-4-(4-propylphenyl)butanoate
CID 82351588
4-(4-methylphenyl)-3-(pentylamino)butanoic acid
CID 82350428
ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate
CID 82351859
methyl 3-chloro-4-(4-chlorophenyl)butanoate
CID 82352044
1-(4-chlorophenyl)-N-propyldecan-2-amine
CID 63413044
methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate
CID 103917108
methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
CID 82351608
methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate
CID 82351427
methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate
CID 167813974
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate?
The IUPAC name of methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate (CID 82351293) is methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate is CCCCCNC(CC(=O)OC)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate?
The InChIKey is RAPLKYRQYXEZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-3-4-5-10-18-15(12-16(19)20-2)11-13-6-8-14(17)9-7-13/h6-9,15,18H,3-5,10-12H2,1-2H3.
What are the key properties of methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate?
methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate has a molecular weight of 297.83 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate is sourced from PubChem (CID 82351293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).