2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide

C12H18ClN3O — CID 54988874

IUPAC2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(N)=O)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C12H18ClN3O/c1-8(2)16(7-12(15)17)6-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7,14H2,1-2H3,(H2,15,17)
InChIKeyQELOWXOBTFMWBA-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.62
Rot. Bonds5

About 2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide

2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide (PubChem CID 54988874) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide.

Molecular Properties

Compound Name2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide
PubChem CID54988874
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(N)=O)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C12H18ClN3O/c1-8(2)16(7-12(15)17)6-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7,14H2,1-2H3,(H2,15,17)
InChIKeyQELOWXOBTFMWBA-UHFFFAOYSA-N
XLogP1.62
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.62
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-chloro-5-[[ethyl(propan-2-yl)amino]methyl]aniline
CID 43265322
2-[(2-amino-5-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 79582552
5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline
CID 43274087
2-[(3-bromophenyl)methyl-propan-2-ylamino]acetamide
CID 56810079
2-[(3-bromo-4-chlorophenyl)methyl-propan-2-ylamino]acetic acid
CID 83240855
2-[(4-bromo-2-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 48935476
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
3-(3-amino-4-chlorophenyl)propanamide
CID 83796770
methyl 5-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]furan-2-carboxylate
CID 38561013
2-chloro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]aniline
CID 55001079
2-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl-propan-2-ylamino]acetamide
CID 62187940
N-(3-amino-4-chlorophenyl)-2-[(2-amino-2-oxoethyl)-methylamino]propanamide
CID 43373800

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide?
The IUPAC name of 2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide (CID 54988874) is 2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide.
What is the SMILES notation for 2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide?
The canonical SMILES for 2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide is CC(C)N(CC(N)=O)Cc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide?
The InChIKey is QELOWXOBTFMWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-8(2)16(7-12(15)17)6-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7,14H2,1-2H3,(H2,15,17).
What are the key properties of 2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide?
2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide has a molecular weight of 255.75 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 54988874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).