N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide

C13H20N2OS — CID 114221695

IUPACN-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide
SMILESCSCC(C)C(=O)N(C)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N2OS/c1-10(9-17-3)13(16)15(2)8-11-4-6-12(14)7-5-11/h4-7,10H,8-9,14H2,1-3H3
InChIKeyGVLNOZCNPDJZMD-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.23
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide

N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide (PubChem CID 114221695) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide
PubChem CID114221695
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC NameN-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide
SMILESCSCC(C)C(=O)N(C)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N2OS/c1-10(9-17-3)13(16)15(2)8-11-4-6-12(14)7-5-11/h4-7,10H,8-9,14H2,1-3H3
InChIKeyGVLNOZCNPDJZMD-UHFFFAOYSA-N
XLogP2.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 62671042
1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 43458218
2-[(4-aminophenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 43458331
1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea
CID 79159501
N-[[4-(aminomethyl)phenyl]methyl]-N,2-dimethylpropanamide
CID 60921311
3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide
CID 62726574
(2S)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 61146195
(2R)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 78973192
4-amino-N-[(4-methoxyphenyl)methyl]-N,2-dimethylbutanamide
CID 80542826
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
(2R)-2-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119268141
4-[[(4-aminobenzoyl)-methylamino]methyl]benzamide
CID 60940099

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide (CID 114221695) is N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide is CSCC(C)C(=O)N(C)Cc1ccc(N)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide?
The InChIKey is GVLNOZCNPDJZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10(9-17-3)13(16)15(2)8-11-4-6-12(14)7-5-11/h4-7,10H,8-9,14H2,1-3H3.
What are the key properties of N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide?
N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide has a molecular weight of 252.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 114221695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).