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

C15H20ClN3O — CID 102665009

IUPACN-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
SMILESCC(NCc1ccc(C#N)cc1Cl)C(=O)NC(C)(C)C
InChIInChI=1S/C15H20ClN3O/c1-10(14(20)19-15(2,3)4)18-9-12-6-5-11(8-17)7-13(12)16/h5-7,10,18H,9H2,1-4H3,(H,19,20)
InChIKeyZHTWOHCDYACKBF-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.60
Rot. Bonds4

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

N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide (PubChem CID 102665009) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
PubChem CID102665009
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC NameN-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
SMILESCC(NCc1ccc(C#N)cc1Cl)C(=O)NC(C)(C)C
InChIInChI=1S/C15H20ClN3O/c1-10(14(20)19-15(2,3)4)18-9-12-6-5-11(8-17)7-13(12)16/h5-7,10,18H,9H2,1-4H3,(H,19,20)
InChIKeyZHTWOHCDYACKBF-UHFFFAOYSA-N
XLogP2.60
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665024
3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 102665017
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 102669016
3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
CID 106160792
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
CID 102664243
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide?
The IUPAC name of N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide (CID 102665009) is N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide is CC(NCc1ccc(C#N)cc1Cl)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide?
The InChIKey is ZHTWOHCDYACKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-10(14(20)19-15(2,3)4)18-9-12-6-5-11(8-17)7-13(12)16/h5-7,10,18H,9H2,1-4H3,(H,19,20).
What are the key properties of N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide?
N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide has a molecular weight of 293.80 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide is sourced from PubChem (CID 102665009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).