2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide

C13H20ClN3O — CID 55037491

IUPAC2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide
SMILESCCCCN(CC(N)=O)Cc1ccc(Cl)cc1N
InChIInChI=1S/C13H20ClN3O/c1-2-3-6-17(9-13(16)18)8-10-4-5-11(14)7-12(10)15/h4-5,7H,2-3,6,8-9,15H2,1H3,(H2,16,18)
InChIKeyDTUHEMHUYBHBQW-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.01
Rot. Bonds7

About 2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide

2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide (PubChem CID 55037491) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide.

Molecular Properties

Compound Name2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide
PubChem CID55037491
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide
SMILESCCCCN(CC(N)=O)Cc1ccc(Cl)cc1N
InChIInChI=1S/C13H20ClN3O/c1-2-3-6-17(9-13(16)18)8-10-4-5-11(14)7-12(10)15/h4-5,7H,2-3,6,8-9,15H2,1H3,(H2,16,18)
InChIKeyDTUHEMHUYBHBQW-UHFFFAOYSA-N
XLogP2.01
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-6-chlorophenyl)methyl-butylamino]acetamide
CID 63747289
2-[butyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 82978056
2-[[2-(aminomethyl)phenyl]methyl-butylamino]acetamide
CID 55002605
2-[[butyl(cyclopropyl)amino]methyl]-5-chloroaniline
CID 55037213
methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate
CID 102767418
2-[(5-chloro-2-methoxyphenyl)methyl-(2-methoxyethyl)amino]acetamide
CID 56815803
2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline
CID 107869294
2-[(2-amino-5-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 79582552
4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine
CID 139658926
2-[(2-aminophenyl)methyl-[(4-chlorophenyl)methyl]amino]acetamide
CID 43461333
2-[butyl-[[4-(2-hydrazinyl-2-oxoethyl)phenyl]methyl]amino]acetamide
CID 105351844
2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide
CID 62184585

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide?
The IUPAC name of 2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide (CID 55037491) is 2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide.
What is the SMILES notation for 2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide?
The canonical SMILES for 2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide is CCCCN(CC(N)=O)Cc1ccc(Cl)cc1N.
What is the InChIKey of 2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide?
The InChIKey is DTUHEMHUYBHBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-2-3-6-17(9-13(16)18)8-10-4-5-11(14)7-12(10)15/h4-5,7H,2-3,6,8-9,15H2,1H3,(H2,16,18).
What are the key properties of 2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide?
2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide has a molecular weight of 269.78 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide is sourced from PubChem (CID 55037491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).