N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine

C17H29NS — CID 64667020

IUPACN-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SCCC(C)(C)C)c1
InChIInChI=1S/C17H29NS/c1-6-11-18-14(2)15-8-7-9-16(13-15)19-12-10-17(3,4)5/h7-9,13-14,18H,6,10-12H2,1-5H3
InChIKeyZQGSRNOAJIFAIN-UHFFFAOYSA-N
MW279.49 g/mol
LogP5.28
Rot. Bonds7

About N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine

N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine (PubChem CID 64667020) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
PubChem CID64667020
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC NameN-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SCCC(C)(C)C)c1
InChIInChI=1S/C17H29NS/c1-6-11-18-14(2)15-8-7-9-16(13-15)19-12-10-17(3,4)5/h7-9,13-14,18H,6,10-12H2,1-5H3
InChIKeyZQGSRNOAJIFAIN-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 79355109
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512
N-[1-[3-(2-methylpropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64664023
N-[1-[3-(2-butoxyethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64663818
N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64664028
N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine
CID 64665924
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 65251700
N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64666128
N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165516
N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
CID 79205935
N-[1-(3-propylphenyl)ethyl]propan-1-amine
CID 116544021

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine (CID 64667020) is N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cccc(SCCC(C)(C)C)c1.
What is the InChIKey of N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
The InChIKey is ZQGSRNOAJIFAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-6-11-18-14(2)15-8-7-9-16(13-15)19-12-10-17(3,4)5/h7-9,13-14,18H,6,10-12H2,1-5H3.
What are the key properties of N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 64667020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).