N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide

C14H22N2O3S — CID 64698230

IUPACN-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide
SMILESCCCS(=O)(=O)CCCC(=O)Nc1cccc(CN)c1
InChIInChI=1S/C14H22N2O3S/c1-2-8-20(18,19)9-4-7-14(17)16-13-6-3-5-12(10-13)11-15/h3,5-6,10H,2,4,7-9,11,15H2,1H3,(H,16,17)
InChIKeyGACFIIANYDIXNT-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.69
Rot. Bonds8

About N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide

N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide (PubChem CID 64698230) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide
PubChem CID64698230
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide
SMILESCCCS(=O)(=O)CCCC(=O)Nc1cccc(CN)c1
InChIInChI=1S/C14H22N2O3S/c1-2-8-20(18,19)9-4-7-14(17)16-13-6-3-5-12(10-13)11-15/h3,5-6,10H,2,4,7-9,11,15H2,1H3,(H,16,17)
InChIKeyGACFIIANYDIXNT-UHFFFAOYSA-N
XLogP1.69
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)phenyl]-4-[ethyl(propan-2-yl)amino]butanamide
CID 43265468
N-[3-(aminomethyl)phenyl]-4-(2-propoxyethoxy)butanamide
CID 63684342
N-[4-(aminomethyl)phenyl]-3-butylsulfonylpropanamide
CID 64696802
N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide
CID 43444857
4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
CID 110481799
N-[3-(ethylaminomethyl)phenyl]-4-methylsulfonylbutanamide
CID 119438658
N-[3-(aminomethyl)phenyl]pent-4-enamide
CID 63254423
N-[3-(aminomethyl)phenyl]-3-methylsulfanylpropanamide
CID 63254387
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
4-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]butanamide
CID 119324076
N-[3-(aminomethyl)phenyl]-4-butan-2-ylsulfinylbutanamide
CID 81329533
N-(3-ethylphenyl)decanamide
CID 4053743

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide (CID 64698230) is N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide is CCCS(=O)(=O)CCCC(=O)Nc1cccc(CN)c1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide?
The InChIKey is GACFIIANYDIXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-2-8-20(18,19)9-4-7-14(17)16-13-6-3-5-12(10-13)11-15/h3,5-6,10H,2,4,7-9,11,15H2,1H3,(H,16,17).
What are the key properties of N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide?
N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide has a molecular weight of 298.41 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide is sourced from PubChem (CID 64698230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).