4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol

C17H29NS — CID 155426911

IUPAC4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol
SMILESCCC(C)N(C)C(c1ccccc1)C(C)(C)CCS
InChIInChI=1S/C17H29NS/c1-6-14(2)18(5)16(17(3,4)12-13-19)15-10-8-7-9-11-15/h7-11,14,16,19H,6,12-13H2,1-5H3
InChIKeyLFYZKKPPPXCKLF-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.80
Rot. Bonds7

About 4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol

4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol (PubChem CID 155426911) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol
PubChem CID155426911
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol
SMILESCCC(C)N(C)C(c1ccccc1)C(C)(C)CCS
InChIInChI=1S/C17H29NS/c1-6-14(2)18(5)16(17(3,4)12-13-19)15-10-8-7-9-11-15/h7-11,14,16,19H,6,12-13H2,1-5H3
InChIKeyLFYZKKPPPXCKLF-UHFFFAOYSA-N
XLogP4.80
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-N-methyl-N'-(2-methylpropyl)-1-phenylethane-1,2-diamine
CID 62417159
N-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]butan-2-amine
CID 143698340
2-methyl-N-(1-phenylpropyl)-N-propan-2-yloxypropan-2-amine
CID 88884683
3-[butan-2-yl(methyl)amino]-2-phenylpropanenitrile
CID 64538564
3-[2-hydroxypropyl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-ol
CID 63193478
(2R)-N,N-dimethyl-2-phenylpropan-1-amine
CID 59474206
3-(dimethylamino)-2,2-dimethyl-1-phenylpropan-1-ol;hydrochloride
CID 117067676
2-N-methyl-1-phenyl-2-N-propan-2-ylbutane-1,2-diamine
CID 43211372
N,N,4-trimethyl-4-phenylpentan-2-amine
CID 142069190
2,2-dimethyl-3,3-diphenylpropan-1-ol
CID 15315706
N,N-dimethyl-1-phenylpropan-1-amine;ethane
CID 144553481
1-[[3-(ethylamino)-2,2-dimethyl-3-phenylpropyl]-methylamino]propan-2-ol
CID 63193468

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol?
The IUPAC name of 4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol (CID 155426911) is 4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol is CCC(C)N(C)C(c1ccccc1)C(C)(C)CCS.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol?
The InChIKey is LFYZKKPPPXCKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-6-14(2)18(5)16(17(3,4)12-13-19)15-10-8-7-9-11-15/h7-11,14,16,19H,6,12-13H2,1-5H3.
What are the key properties of 4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol?
4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol has a molecular weight of 279.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]-3,3-dimethyl-4-phenylbutane-1-thiol is sourced from PubChem (CID 155426911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).