N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide

C16H26N2O2S — CID 119569465

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide
SMILESCCC(CC)(CN)NC(=O)C(C)Oc1ccc(SC)cc1
InChIInChI=1S/C16H26N2O2S/c1-5-16(6-2,11-17)18-15(19)12(3)20-13-7-9-14(21-4)10-8-13/h7-10,12H,5-6,11,17H2,1-4H3,(H,18,19)
InChIKeySJKSBLZXEJUDNY-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.81
Rot. Bonds8

About N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide

N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide (PubChem CID 119569465) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide
PubChem CID119569465
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide
SMILESCCC(CC)(CN)NC(=O)C(C)Oc1ccc(SC)cc1
InChIInChI=1S/C16H26N2O2S/c1-5-16(6-2,11-17)18-15(19)12(3)20-13-7-9-14(21-4)10-8-13/h7-10,12H,5-6,11,17H2,1-4H3,(H,18,19)
InChIKeySJKSBLZXEJUDNY-UHFFFAOYSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-(3,4-difluorophenoxy)propanamide;hydrochloride
CID 119569334
N-[3-(aminomethyl)pentan-3-yl]-2-(3-bromophenoxy)propanamide;hydrochloride
CID 119571125
4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid
CID 119204413
N-[3-(hydroxymethyl)pentan-3-yl]-2-(4-methoxyphenoxy)propanamide
CID 62521913
2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
CID 119223994
N-[3-(aminomethyl)pentan-3-yl]-2-(2-bromo-4-fluorophenoxy)propanamide
CID 119570150
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 119570702
N-cyclopropyl-2-(4-methylsulfanylphenoxy)propanamide
CID 78760023
N-(1-amino-2,3-dimethylbutan-2-yl)-2-phenoxypropanamide
CID 119608690
(2R)-N-(4-methoxyphenyl)-2-(4-methylsulfanylphenoxy)propanamide
CID 25435383
(2R)-N-(4-fluorophenyl)-2-(4-methylsulfanylphenoxy)propanamide
CID 7893786
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8573954

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide (CID 119569465) is N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide is CCC(CC)(CN)NC(=O)C(C)Oc1ccc(SC)cc1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide?
The InChIKey is SJKSBLZXEJUDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-5-16(6-2,11-17)18-15(19)12(3)20-13-7-9-14(21-4)10-8-13/h7-10,12H,5-6,11,17H2,1-4H3,(H,18,19).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide?
N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide has a molecular weight of 310.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide is sourced from PubChem (CID 119569465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).