N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine

C23H33NS — CID 10498434

IUPACN-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine
SMILESCCCCC(CSc1ccc(C(C)(C)C)cc1)NCc1ccccc1
InChIInChI=1S/C23H33NS/c1-5-6-12-21(24-17-19-10-8-7-9-11-19)18-25-22-15-13-20(14-16-22)23(2,3)4/h7-11,13-16,21,24H,5-6,12,17-18H2,1-4H3
InChIKeyXCSITMNCUQTOEJ-UHFFFAOYSA-N
MW355.59 g/mol
LogP6.42
Rot. Bonds9

About N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine

N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine (PubChem CID 10498434) has the molecular formula C23H33NS and a molecular weight of 355.59 g/mol. Its IUPAC name is N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine.

Molecular Properties

Compound NameN-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine
PubChem CID10498434
Molecular FormulaC23H33NS
Molecular Weight355.59 g/mol
Exact Mass355.23
IUPAC NameN-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine
SMILESCCCCC(CSc1ccc(C(C)(C)C)cc1)NCc1ccccc1
InChIInChI=1S/C23H33NS/c1-5-6-12-21(24-17-19-10-8-7-9-11-19)18-25-22-15-13-20(14-16-22)23(2,3)4/h7-11,13-16,21,24H,5-6,12,17-18H2,1-4H3
InChIKeyXCSITMNCUQTOEJ-UHFFFAOYSA-N
XLogP6.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-benzylhexane-1,2-diamine
CID 65385282
N-benzyltridecan-6-amine
CID 166644944
1-(4-bromophenyl)sulfanyl-N-ethylhexan-2-amine
CID 66054722
1-phenylsulfanylheptan-2-ylhydrazine
CID 105228217
1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine
CID 66054321
1-(4-fluorophenyl)sulfanyl-N-propylheptan-2-amine
CID 66066503
4-(benzylamino)-2-hydroxy-2-methyloctan-3-one
CID 14791550
1-(4-tert-butylphenyl)-N-methylhexan-2-amine
CID 79405338
1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66064735
(2R)-N-benzylheptan-2-amine
CID 14923313
2-bromohexylsulfanylbenzene
CID 15892245
S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate
CID 137322207

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine?
The IUPAC name of N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine (CID 10498434) is N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine.
What is the SMILES notation for N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine?
The canonical SMILES for N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine is CCCCC(CSc1ccc(C(C)(C)C)cc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine?
The InChIKey is XCSITMNCUQTOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NS/c1-5-6-12-21(24-17-19-10-8-7-9-11-19)18-25-22-15-13-20(14-16-22)23(2,3)4/h7-11,13-16,21,24H,5-6,12,17-18H2,1-4H3.
What are the key properties of N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine?
N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine has a molecular weight of 355.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine is sourced from PubChem (CID 10498434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).