ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate

C14H17ClN2O2 — CID 102664608

IUPACethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H17ClN2O2/c1-2-19-14(18)4-3-7-17-10-12-6-5-11(9-16)8-13(12)15/h5-6,8,17H,2-4,7,10H2,1H3
InChIKeyVTRYWBSPOCSKOX-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.64
Rot. Bonds7

About ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate

ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate (PubChem CID 102664608) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
PubChem CID102664608
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Nameethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H17ClN2O2/c1-2-19-14(18)4-3-7-17-10-12-6-5-11(9-16)8-13(12)15/h5-6,8,17H,2-4,7,10H2,1H3
InChIKeyVTRYWBSPOCSKOX-UHFFFAOYSA-N
XLogP2.64
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(4-cyanophenoxy)ethylamino]butanoate
CID 60687882
ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate
CID 102670500
2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
CID 102664033
ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491
N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665024
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
CID 102664089
ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648303
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
CID 79427598
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
4-[(2-chloro-4-methylphenyl)methylamino]butanamide
CID 106862371

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate (CID 102664608) is ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate is CCOC(=O)CCCNCc1ccc(C#N)cc1Cl.
What is the InChIKey of ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate?
The InChIKey is VTRYWBSPOCSKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-2-19-14(18)4-3-7-17-10-12-6-5-11(9-16)8-13(12)15/h5-6,8,17H,2-4,7,10H2,1H3.
What are the key properties of ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate?
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate has a molecular weight of 280.75 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate is sourced from PubChem (CID 102664608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).