N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine

C22H29NS — CID 54183305

IUPACN,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine
SMILESCC(C)CCSc1ccc(C(=CCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H29NS/c1-18(2)15-17-24-21-12-10-20(11-13-21)22(14-16-23(3)4)19-8-6-5-7-9-19/h5-14,18H,15-17H2,1-4H3
InChIKeyPDJPDNYAIQSGKW-UHFFFAOYSA-N
MW339.55 g/mol
LogP5.82
Rot. Bonds8

About N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine

N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine (PubChem CID 54183305) has the molecular formula C22H29NS and a molecular weight of 339.55 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine
PubChem CID54183305
Molecular FormulaC22H29NS
Molecular Weight339.55 g/mol
Exact Mass339.20
IUPAC NameN,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine
SMILESCC(C)CCSc1ccc(C(=CCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H29NS/c1-18(2)15-17-24-21-12-10-20(11-13-21)22(14-16-23(3)4)19-8-6-5-7-9-19/h5-14,18H,15-17H2,1-4H3
InChIKeyPDJPDNYAIQSGKW-UHFFFAOYSA-N
XLogP5.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine (CID 54183305) is N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine is CC(C)CCSc1ccc(C(=CCN(C)C)c2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine?
The InChIKey is PDJPDNYAIQSGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NS/c1-18(2)15-17-24-21-12-10-20(11-13-21)22(14-16-23(3)4)19-8-6-5-7-9-19/h5-14,18H,15-17H2,1-4H3.
What are the key properties of N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine?
N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine has a molecular weight of 339.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 54183305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).