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

C16H26N2O2S — CID 107767323

IUPACN-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide
SMILESCCC(C)CS(=O)CCCC(=O)Nc1ccccc1CN
InChIInChI=1S/C16H26N2O2S/c1-3-13(2)12-21(20)10-6-9-16(19)18-15-8-5-4-7-14(15)11-17/h4-5,7-8,13H,3,6,9-12,17H2,1-2H3,(H,18,19)
InChIKeyWCVDALYXTCQNAJ-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.66
Rot. Bonds9

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

N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide (PubChem CID 107767323) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide
PubChem CID107767323
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide
SMILESCCC(C)CS(=O)CCCC(=O)Nc1ccccc1CN
InChIInChI=1S/C16H26N2O2S/c1-3-13(2)12-21(20)10-6-9-16(19)18-15-8-5-4-7-14(15)11-17/h4-5,7-8,13H,3,6,9-12,17H2,1-2H3,(H,18,19)
InChIKeyWCVDALYXTCQNAJ-UHFFFAOYSA-N
XLogP2.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminophenyl)-3-(2-methylbutylsulfinyl)propanamide
CID 107753768
N-[2-(aminomethyl)phenyl]-3-pentylsulfinylpropanamide
CID 107766804
N-(2-amino-4-fluorophenyl)-4-(2-methylbutylsulfinyl)butanamide
CID 107753823
N-[2-(aminomethyl)phenyl]-3-(3-methylbutan-2-ylsulfinyl)propanamide
CID 107767023
N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide
CID 81332822
N-[2-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)acetamide
CID 107767444
N-[4-(aminomethyl)phenyl]-3-(2-methylbutylsulfinyl)propanamide
CID 107767224
N-[2-(aminomethyl)phenyl]-N'-hydroxyoctanediamide
CID 143322146
N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide
CID 64698214
N-(2-aminophenyl)-4-ethylsulfinylbutanamide
CID 61303639
N-[2-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide
CID 81328530
N-[2-(aminomethyl)phenyl]-4-[methyl(pentyl)amino]butanamide
CID 43294538

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide?
The IUPAC name of N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide (CID 107767323) is N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide.
What is the SMILES notation for N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide?
The canonical SMILES for N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide is CCC(C)CS(=O)CCCC(=O)Nc1ccccc1CN.
What is the InChIKey of N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide?
The InChIKey is WCVDALYXTCQNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-13(2)12-21(20)10-6-9-16(19)18-15-8-5-4-7-14(15)11-17/h4-5,7-8,13H,3,6,9-12,17H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide?
N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide has a molecular weight of 310.46 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)phenyl]-4-(2-methylbutylsulfinyl)butanamide is sourced from PubChem (CID 107767323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).