N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide

C15H24N2O3S — CID 64698214

IUPACN-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide
SMILESCC(C)CS(=O)(=O)CCCC(=O)Nc1ccccc1CN
InChIInChI=1S/C15H24N2O3S/c1-12(2)11-21(19,20)9-5-8-15(18)17-14-7-4-3-6-13(14)10-16/h3-4,6-7,12H,5,8-11,16H2,1-2H3,(H,17,18)
InChIKeySYZSJRMQBWHKNY-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.93
Rot. Bonds8

About N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide

N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide (PubChem CID 64698214) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide
PubChem CID64698214
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC NameN-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide
SMILESCC(C)CS(=O)(=O)CCCC(=O)Nc1ccccc1CN
InChIInChI=1S/C15H24N2O3S/c1-12(2)11-21(19,20)9-5-8-15(18)17-14-7-4-3-6-13(14)10-16/h3-4,6-7,12H,5,8-11,16H2,1-2H3,(H,17,18)
InChIKeySYZSJRMQBWHKNY-UHFFFAOYSA-N
XLogP1.93
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)phenyl]-3-(3-methylbutan-2-ylsulfonyl)propanamide
CID 107766915
N-(2-hydroxyphenyl)-3-(2-methylpropylsulfonyl)propanamide
CID 47038208
N-[2-(aminomethyl)phenyl]-N'-hydroxyoctanediamide
CID 143322146
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropylsulfonyl)propanamide
CID 87000636
N-[2-(aminomethyl)phenyl]-4-[methyl(pentyl)amino]butanamide
CID 43294538
N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride
CID 120603370
N-[2-(aminomethyl)phenyl]-2-propan-2-ylsulfonylpropanamide
CID 64697646
N-[2-(aminomethyl)phenyl]-4,4-dimethylpentanamide
CID 114212815
N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide
CID 107767323
N-[4-(aminomethyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide
CID 64698213
N-[2-(aminomethyl)phenyl]-3-(3-methylbutan-2-ylsulfinyl)propanamide
CID 107767023
N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide
CID 107766804

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide?
The IUPAC name of N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide (CID 64698214) is N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide.
What is the SMILES notation for N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide?
The canonical SMILES for N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide is CC(C)CS(=O)(=O)CCCC(=O)Nc1ccccc1CN.
What is the InChIKey of N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide?
The InChIKey is SYZSJRMQBWHKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-12(2)11-21(19,20)9-5-8-15(18)17-14-7-4-3-6-13(14)10-16/h3-4,6-7,12H,5,8-11,16H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide?
N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide has a molecular weight of 312.44 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide is sourced from PubChem (CID 64698214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).