N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine

C19H31NS — CID 54510568

IUPACN,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine
SMILESCCN(CC)CC(C)=Cc1ccc(SCCC(C)C)cc1
InChIInChI=1S/C19H31NS/c1-6-20(7-2)15-17(5)14-18-8-10-19(11-9-18)21-13-12-16(3)4/h8-11,14,16H,6-7,12-13,15H2,1-5H3
InChIKeyYIUSUTNSFGZHQK-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.57
Rot. Bonds9

About N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine

N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine (PubChem CID 54510568) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine
PubChem CID54510568
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC NameN,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine
SMILESCCN(CC)CC(C)=Cc1ccc(SCCC(C)C)cc1
InChIInChI=1S/C19H31NS/c1-6-20(7-2)15-17(5)14-18-8-10-19(11-9-18)21-13-12-16(3)4/h8-11,14,16H,6-7,12-13,15H2,1-5H3
InChIKeyYIUSUTNSFGZHQK-UHFFFAOYSA-N
XLogP5.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine?
The IUPAC name of N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine (CID 54510568) is N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine.
What is the SMILES notation for N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine?
The canonical SMILES for N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine is CCN(CC)CC(C)=Cc1ccc(SCCC(C)C)cc1.
What is the InChIKey of N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine?
The InChIKey is YIUSUTNSFGZHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NS/c1-6-20(7-2)15-17(5)14-18-8-10-19(11-9-18)21-13-12-16(3)4/h8-11,14,16H,6-7,12-13,15H2,1-5H3.
What are the key properties of N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine?
N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine has a molecular weight of 305.53 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 54510568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).