2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide

C12H18ClN3O — CID 63088349

IUPAC2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide
SMILESCC(C)N(CC(N)=O)c1ccc(CN)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-8(2)16(7-12(15)17)11-4-3-9(6-14)5-10(11)13/h3-5,8H,6-7,14H2,1-2H3,(H2,15,17)
InChIKeyWPTXVJGEKUBVGE-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.50
Rot. Bonds5

About 2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide

2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide (PubChem CID 63088349) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide
PubChem CID63088349
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide
SMILESCC(C)N(CC(N)=O)c1ccc(CN)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-8(2)16(7-12(15)17)11-4-3-9(6-14)5-10(11)13/h3-5,8H,6-7,14H2,1-2H3,(H2,15,17)
InChIKeyWPTXVJGEKUBVGE-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide?
The IUPAC name of 2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide (CID 63088349) is 2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide is CC(C)N(CC(N)=O)c1ccc(CN)cc1Cl.
What is the InChIKey of 2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide?
The InChIKey is WPTXVJGEKUBVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-8(2)16(7-12(15)17)11-4-3-9(6-14)5-10(11)13/h3-5,8H,6-7,14H2,1-2H3,(H2,15,17).
What are the key properties of 2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide?
2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide has a molecular weight of 255.75 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide is sourced from PubChem (CID 63088349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).