methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate

C14H20ClNO2 — CID 103917108

IUPACmethyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate
SMILESCOC(=O)CCCNC(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-11(16-9-3-4-14(17)18-2)10-12-5-7-13(15)8-6-12/h5-8,11,16H,3-4,9-10H2,1-2H3
InChIKeyBHGIIFDATFKIES-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.81
Rot. Bonds7

About methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate

methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate (PubChem CID 103917108) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate
PubChem CID103917108
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namemethyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate
SMILESCOC(=O)CCCNC(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-11(16-9-3-4-14(17)18-2)10-12-5-7-13(15)8-6-12/h5-8,11,16H,3-4,9-10H2,1-2H3
InChIKeyBHGIIFDATFKIES-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093
N-[1-(4-chlorophenyl)propan-2-yl]-4-methoxybutan-1-amine
CID 103910375
3-[1-(4-chlorophenyl)propan-2-ylamino]-N-(2-methoxyethyl)propanamide
CID 103910437
ethyl 4-[1-(4-hydroxyphenyl)propan-2-ylamino]butanoate
CID 115494377
N-(2-chloroethyl)-1-(4-chlorophenyl)propan-2-amine;hydrochloride
CID 160563522
methyl 3-[4-[2-(propylamino)propyl]phenoxy]propanoate
CID 115495159
methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
CID 82351293
N-[2-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]cyclopropanecarboxamide
CID 103910232
methyl 3-chloro-4-(4-chlorophenyl)butanoate
CID 82352044
methyl 4-[4-(4-chlorobenzoyl)phenyl]butanoate
CID 10781715
N-[(2R)-1-(4-chlorophenyl)propan-2-yl]-2-methoxyacetamide
CID 51948159
methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate
CID 55169386

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate?
The IUPAC name of methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate (CID 103917108) is methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate.
What is the SMILES notation for methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate?
The canonical SMILES for methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate is COC(=O)CCCNC(C)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate?
The InChIKey is BHGIIFDATFKIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-11(16-9-3-4-14(17)18-2)10-12-5-7-13(15)8-6-12/h5-8,11,16H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate?
methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate has a molecular weight of 269.77 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate is sourced from PubChem (CID 103917108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).