N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine

C14H23NOS — CID 64658400

IUPACN-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
SMILESCCC(NC)C(C)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H23NOS/c1-5-14(15-4)12(3)17(16)10-13-8-6-7-11(2)9-13/h6-9,12,14-15H,5,10H2,1-4H3
InChIKeyLPOUDXCCJSTTHO-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.63
Rot. Bonds6

About N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine

N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine (PubChem CID 64658400) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine.

Molecular Properties

Compound NameN-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
PubChem CID64658400
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
SMILESCCC(NC)C(C)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H23NOS/c1-5-14(15-4)12(3)17(16)10-13-8-6-7-11(2)9-13/h6-9,12,14-15H,5,10H2,1-4H3
InChIKeyLPOUDXCCJSTTHO-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659965
3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658206
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine
CID 64675441
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
N-methyl-2-[(3-methylphenyl)methylsulfanyl]pentan-3-amine
CID 64634189
(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
2-methyl-N-[(3-methylphenyl)methyl]pentan-3-amine
CID 43768749
3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
CID 81333511
(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
CID 95278864
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine?
The IUPAC name of N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine (CID 64658400) is N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine.
What is the SMILES notation for N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine?
The canonical SMILES for N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine is CCC(NC)C(C)S(=O)Cc1cccc(C)c1.
What is the InChIKey of N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine?
The InChIKey is LPOUDXCCJSTTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-5-14(15-4)12(3)17(16)10-13-8-6-7-11(2)9-13/h6-9,12,14-15H,5,10H2,1-4H3.
What are the key properties of N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine?
N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine has a molecular weight of 253.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine is sourced from PubChem (CID 64658400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).