N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine

C15H25NS — CID 60695995

IUPACN-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCSCc1ccccc1
InChIInChI=1S/C15H25NS/c1-15(2,3)9-10-16-11-12-17-13-14-7-5-4-6-8-14/h4-8,16H,9-13H2,1-3H3
InChIKeyLZTXDTLJUVDQRO-UHFFFAOYSA-N
MW251.44 g/mol
LogP3.95
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine

N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine (PubChem CID 60695995) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
PubChem CID60695995
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC NameN-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCSCc1ccccc1
InChIInChI=1S/C15H25NS/c1-15(2,3)9-10-16-11-12-17-13-14-7-5-4-6-8-14/h4-8,16H,9-13H2,1-3H3
InChIKeyLZTXDTLJUVDQRO-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 53.95
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-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine
CID 118585259
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60690765
N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine
CID 118584731
N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine
CID 118585186
N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine
CID 118585004
2-benzylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 55024407
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
2-benzylsulfanyl-N-(cyclohexylmethyl)ethanamine
CID 60665212
1-amino-4-benzylsulfanyl-2-methylbutan-2-ol
CID 64814024
N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine
CID 118585253
3,3-dimethyl-N-(2-propylsulfanylethyl)butan-1-amine
CID 62576115
1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol
CID 115630878

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine?
The IUPAC name of N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine (CID 60695995) is N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine is CC(C)(C)CCNCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine?
The InChIKey is LZTXDTLJUVDQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-15(2,3)9-10-16-11-12-17-13-14-7-5-4-6-8-14/h4-8,16H,9-13H2,1-3H3.
What are the key properties of N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine?
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine has a molecular weight of 251.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 60695995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).