2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide

C16H26ClN3O — CID 81144344

IUPAC2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide
SMILESCC(C)CN(CC(N)=O)c1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C16H26ClN3O/c1-11(2)9-20(10-16(18)21)15-6-5-13(7-14(15)17)8-19-12(3)4/h5-7,11-12,19H,8-10H2,1-4H3,(H2,18,21)
InChIKeyJUNDBEDDDGRFSC-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.79
Rot. Bonds8

About 2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide

2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide (PubChem CID 81144344) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide.

Molecular Properties

Compound Name2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide
PubChem CID81144344
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide
SMILESCC(C)CN(CC(N)=O)c1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C16H26ClN3O/c1-11(2)9-20(10-16(18)21)15-6-5-13(7-14(15)17)8-19-12(3)4/h5-7,11-12,19H,8-10H2,1-4H3,(H2,18,21)
InChIKeyJUNDBEDDDGRFSC-UHFFFAOYSA-N
XLogP2.79
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[N-butyl-2-chloro-4-(ethylaminomethyl)anilino]acetamide
CID 81148812
2-[4-[(cyclopropylamino)methyl]-2-methyl-N-(2-methylpropyl)anilino]acetamide
CID 62124929
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627
2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide
CID 63088349
2-[5-chloro-2-(ethylaminomethyl)-N-(2-methylpropyl)anilino]acetamide
CID 114850135
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81143682
2-[4-(aminomethyl)-2-chloro-N-methylanilino]acetamide
CID 63088172
3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol
CID 81148728
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
2-[2-chloro-N-cyclopentyl-4-(ethylaminomethyl)anilino]acetamide
CID 81144136
5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol
CID 107201277
2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81146652

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide?
The IUPAC name of 2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide (CID 81144344) is 2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide.
What is the SMILES notation for 2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide?
The canonical SMILES for 2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide is CC(C)CN(CC(N)=O)c1ccc(CNC(C)C)cc1Cl.
What is the InChIKey of 2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide?
The InChIKey is JUNDBEDDDGRFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-11(2)9-20(10-16(18)21)15-6-5-13(7-14(15)17)8-19-12(3)4/h5-7,11-12,19H,8-10H2,1-4H3,(H2,18,21).
What are the key properties of 2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide?
2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide has a molecular weight of 311.86 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide is sourced from PubChem (CID 81144344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).