N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine

C14H23NOS — CID 64660306

IUPACN-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine
SMILESCC(C)CNCCCS(=O)Cc1ccccc1
InChIInChI=1S/C14H23NOS/c1-13(2)11-15-9-6-10-17(16)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3
InChIKeyOXOAVWSXLTVKJR-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.57
Rot. Bonds8

About N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine

N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine (PubChem CID 64660306) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine
PubChem CID64660306
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine
SMILESCC(C)CNCCCS(=O)Cc1ccccc1
InChIInChI=1S/C14H23NOS/c1-13(2)11-15-9-6-10-17(16)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3
InChIKeyOXOAVWSXLTVKJR-UHFFFAOYSA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-butylsulfinylpropyl)-2-methylpropan-1-amine
CID 64654750
6-benzylsulfinyl-N-propylhexan-3-amine
CID 106807937
6-benzylsulfinylhexan-3-amine
CID 106807939
2-methylsulfinylethylsulfinylmethylbenzene
CID 139841382
2-methyl-N-[3-(4-phenylphenyl)propyl]propan-1-amine
CID 65454764
N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64657509
N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64653845
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
N'-benzyl-N-(2-methylpropyl)-N'-propan-2-ylpentane-1,5-diamine
CID 62423460
N'-methyl-N-(2-methylpropyl)-N'-(2-phenylethyl)pentane-1,5-diamine
CID 65486366
2-amino-N-(2-benzylsulfinylethyl)-2-methylpropanamide
CID 119321854
3-phenylsulfanylpropylsulfinylmethylbenzene
CID 13182744

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine?
The IUPAC name of N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine (CID 64660306) is N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine?
The canonical SMILES for N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine is CC(C)CNCCCS(=O)Cc1ccccc1.
What is the InChIKey of N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine?
The InChIKey is OXOAVWSXLTVKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-13(2)11-15-9-6-10-17(16)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3.
What are the key properties of N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine?
N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine is sourced from PubChem (CID 64660306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).