N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride

C16H26BrClN2O2S — CID 119571593

IUPACN-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CCCS(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C16H25BrN2O2S.ClH/c1-3-16(4-2,12-18)19-15(20)6-5-11-22(21)14-9-7-13(17)8-10-14;/h7-10H,3-6,11-12,18H2,1-2H3,(H,19,20);1H
InChIKeyRIPLADQGMRGYKD-UHFFFAOYSA-N
MW425.82 g/mol
LogP3.39
Rot. Bonds9

About N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride (PubChem CID 119571593) has the molecular formula C16H26BrClN2O2S and a molecular weight of 425.82 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride
PubChem CID119571593
Molecular FormulaC16H26BrClN2O2S
Molecular Weight425.82 g/mol
Exact Mass424.06
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CCCS(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C16H25BrN2O2S.ClH/c1-3-16(4-2,12-18)19-15(20)6-5-11-22(21)14-9-7-13(17)8-10-14;/h7-10H,3-6,11-12,18H2,1-2H3,(H,19,20);1H
InChIKeyRIPLADQGMRGYKD-UHFFFAOYSA-N
XLogP3.39
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.82
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-5-(4-bromophenoxy)pentanamide;hydrochloride
CID 119568938
N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119385098
4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide
CID 95323144
N-(3-aminobutyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119499048
N-[3-(aminomethyl)pentan-3-yl]-2-(4-bromophenoxy)acetamide
CID 119569073
1-bromo-4-[(S)-butylsulfinyl]benzene
CID 124588146
4-[(R)-(4-bromophenyl)sulfinyl]-N,N-diethylbutanamide
CID 95323115
4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid
CID 119170548
N-[3-(aminomethyl)pentan-3-yl]-4-phenoxybutanamide;hydrochloride
CID 119568655
N-[3-(aminomethyl)pentan-3-yl]octanamide
CID 63767635
4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
CID 119514095
4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide
CID 95312186

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride (CID 119571593) is N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride is CCC(CC)(CN)NC(=O)CCCS(=O)c1ccc(Br)cc1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride?
The InChIKey is RIPLADQGMRGYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2S.ClH/c1-3-16(4-2,12-18)19-15(20)6-5-11-22(21)14-9-7-13(17)8-10-14;/h7-10H,3-6,11-12,18H2,1-2H3,(H,19,20);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride has a molecular weight of 425.82 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride is sourced from PubChem (CID 119571593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).