2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide

C13H21N3O — CID 62130970

IUPAC2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide
SMILESCc1cc(N(CC(N)=O)C(C)C)ccc1CN
InChIInChI=1S/C13H21N3O/c1-9(2)16(8-13(15)17)12-5-4-11(7-14)10(3)6-12/h4-6,9H,7-8,14H2,1-3H3,(H2,15,17)
InChIKeyJBBWBZCSEBKMRY-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.15
Rot. Bonds5

About 2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide

2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide (PubChem CID 62130970) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide
PubChem CID62130970
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide
SMILESCc1cc(N(CC(N)=O)C(C)C)ccc1CN
InChIInChI=1S/C13H21N3O/c1-9(2)16(8-13(15)17)12-5-4-11(7-14)10(3)6-12/h4-6,9H,7-8,14H2,1-3H3,(H2,15,17)
InChIKeyJBBWBZCSEBKMRY-UHFFFAOYSA-N
XLogP1.15
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-methoxyethylamino)methyl]-3-methyl-N-propan-2-ylanilino]acetamide
CID 63072063
4-(aminomethyl)-N,3-dimethyl-N-(4-methylpentan-2-yl)aniline
CID 62128610
2-[[5-(aminomethyl)-3-methyl-2-pyridinyl]-propan-2-ylamino]acetamide
CID 80630219
4-(aminomethyl)-N,3-dimethyl-N-pentan-2-ylaniline
CID 62134512
4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline
CID 55038784
2-[4-(aminomethyl)-N-ethyl-3-methylanilino]-N-methylacetamide
CID 62136249
2-[N-(2-amino-2-oxoethyl)-3-methyl-4-(methylaminomethyl)anilino]acetamide
CID 62923686
2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-butylamino]acetamide
CID 106919288
2-[4-(aminomethyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 81273324
4-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-N,3-dimethylaniline
CID 62129455
2-[N,3-dimethyl-4-(methylaminomethyl)anilino]acetamide
CID 62136541
2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide
CID 63088349

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide?
The IUPAC name of 2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide (CID 62130970) is 2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide is Cc1cc(N(CC(N)=O)C(C)C)ccc1CN.
What is the InChIKey of 2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide?
The InChIKey is JBBWBZCSEBKMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9(2)16(8-13(15)17)12-5-4-11(7-14)10(3)6-12/h4-6,9H,7-8,14H2,1-3H3,(H2,15,17).
What are the key properties of 2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide?
2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide has a molecular weight of 235.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide is sourced from PubChem (CID 62130970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).