7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride

C16H27ClN2O2S — CID 119807762

IUPAC7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride
SMILESCN(Cc1ccc(S(C)=O)cc1)C(=O)CCCCCCN.Cl
InChIInChI=1S/C16H26N2O2S.ClH/c1-18(16(19)7-5-3-4-6-12-17)13-14-8-10-15(11-9-14)21(2)20;/h8-11H,3-7,12-13,17H2,1-2H3;1H
InChIKeyQWHUHANSANTSHM-UHFFFAOYSA-N
MW346.92 g/mol
LogP2.71
Rot. Bonds9

About 7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride

7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride (PubChem CID 119807762) has the molecular formula C16H27ClN2O2S and a molecular weight of 346.92 g/mol. Its IUPAC name is 7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride.

Molecular Properties

Compound Name7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride
PubChem CID119807762
Molecular FormulaC16H27ClN2O2S
Molecular Weight346.92 g/mol
Exact Mass346.15
IUPAC Name7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride
SMILESCN(Cc1ccc(S(C)=O)cc1)C(=O)CCCCCCN.Cl
InChIInChI=1S/C16H26N2O2S.ClH/c1-18(16(19)7-5-3-4-6-12-17)13-14-8-10-15(11-9-14)21(2)20;/h8-11H,3-7,12-13,17H2,1-2H3;1H
InChIKeyQWHUHANSANTSHM-UHFFFAOYSA-N
XLogP2.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.92
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-amino-N-[(4-methoxyphenyl)methyl]-N-methylheptanamide
CID 60937309
7-amino-N-[(4-ethoxyphenyl)methyl]-N-methylheptanamide
CID 60938150
3-(2-aminophenyl)-N-methyl-N-[(4-methylsulfinylphenyl)methyl]propanamide
CID 120611456
2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
CID 120550891
3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide
CID 120501779
7-amino-N-[(2-chlorophenyl)methyl]-N-methylheptanamide;hydrochloride
CID 119682648
7-amino-N-methyl-N-[(5-methylthiophen-2-yl)methyl]heptanamide;hydrochloride
CID 119773733
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
6-amino-N-[(2-fluorophenyl)methyl]-N-methylhexanamide
CID 43579165
3-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 39242618
N-[(4-bromophenyl)methyl]-N-methyldecanamide
CID 65428442
N-[(4-bromophenyl)methyl]-N-methyloctanamide
CID 63531159

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride?
The IUPAC name of 7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride (CID 119807762) is 7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride.
What is the SMILES notation for 7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride?
The canonical SMILES for 7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride is CN(Cc1ccc(S(C)=O)cc1)C(=O)CCCCCCN.Cl.
What is the InChIKey of 7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride?
The InChIKey is QWHUHANSANTSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S.ClH/c1-18(16(19)7-5-3-4-6-12-17)13-14-8-10-15(11-9-14)21(2)20;/h8-11H,3-7,12-13,17H2,1-2H3;1H.
What are the key properties of 7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride?
7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride has a molecular weight of 346.92 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride is sourced from PubChem (CID 119807762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).