N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide

C15H20ClN3O — CID 102665024

IUPACN-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide
SMILESCC(C)(C)NC(=O)CCNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H20ClN3O/c1-15(2,3)19-14(20)6-7-18-10-12-5-4-11(9-17)8-13(12)16/h4-5,8,18H,6-7,10H2,1-3H3,(H,19,20)
InChIKeyOHCXCOWSAFXRLL-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.61
Rot. Bonds5

About N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide

N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide (PubChem CID 102665024) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide
PubChem CID102665024
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC NameN-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide
SMILESCC(C)(C)NC(=O)CCNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H20ClN3O/c1-15(2,3)19-14(20)6-7-18-10-12-5-4-11(9-17)8-13(12)16/h4-5,8,18H,6-7,10H2,1-3H3,(H,19,20)
InChIKeyOHCXCOWSAFXRLL-UHFFFAOYSA-N
XLogP2.61
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665009
2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
CID 102664089
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
CID 102664033
N-tert-butyl-3-(4-cyanoanilino)propanamide
CID 109031416
3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 102669016
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide?
The IUPAC name of N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide (CID 102665024) is N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide.
What is the SMILES notation for N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide?
The canonical SMILES for N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide is CC(C)(C)NC(=O)CCNCc1ccc(C#N)cc1Cl.
What is the InChIKey of N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide?
The InChIKey is OHCXCOWSAFXRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-15(2,3)19-14(20)6-7-18-10-12-5-4-11(9-17)8-13(12)16/h4-5,8,18H,6-7,10H2,1-3H3,(H,19,20).
What are the key properties of N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide?
N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide has a molecular weight of 293.80 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide is sourced from PubChem (CID 102665024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).