3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide

C14H23N3O2S — CID 106155281

IUPAC3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide
SMILESCSC(CO)C(C)Nc1ccc(C(=O)N(C)C)cc1N
InChIInChI=1S/C14H23N3O2S/c1-9(13(8-18)20-4)16-12-6-5-10(7-11(12)15)14(19)17(2)3/h5-7,9,13,16,18H,8,15H2,1-4H3
InChIKeyIKAXPLDTHKYFFA-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.49
Rot. Bonds6

About 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide

3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide (PubChem CID 106155281) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide
PubChem CID106155281
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide
SMILESCSC(CO)C(C)Nc1ccc(C(=O)N(C)C)cc1N
InChIInChI=1S/C14H23N3O2S/c1-9(13(8-18)20-4)16-12-6-5-10(7-11(12)15)14(19)17(2)3/h5-7,9,13,16,18H,8,15H2,1-4H3
InChIKeyIKAXPLDTHKYFFA-UHFFFAOYSA-N
XLogP1.49
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
CID 82992028
3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
CID 106154806
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
CID 106154972
3-amino-N,N-dimethyl-4-(pentan-2-ylamino)benzamide
CID 82989916
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106154783
3-amino-4-[4-(dimethylamino)butan-2-ylamino]-N,N-dimethylbenzamide
CID 82992217
3-amino-4-(4-methoxybutan-2-ylamino)-N,N-dimethylbenzamide
CID 82990775
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
CID 82989698
3-amino-4-[(2-hydroxy-4-methylpentyl)amino]-N,N-dimethylbenzamide
CID 107151184
4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide
CID 106155092
3-amino-N,N-dimethyl-4-(octan-4-ylamino)benzamide
CID 106022696
3-amino-4-[(2-ethyl-4-hydroxybutyl)amino]-N,N-dimethylbenzamide
CID 82991324

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide (CID 106155281) is 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide is CSC(CO)C(C)Nc1ccc(C(=O)N(C)C)cc1N.
What is the InChIKey of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide?
The InChIKey is IKAXPLDTHKYFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-9(13(8-18)20-4)16-12-6-5-10(7-11(12)15)14(19)17(2)3/h5-7,9,13,16,18H,8,15H2,1-4H3.
What are the key properties of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide?
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide has a molecular weight of 297.42 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 106155281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).