N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine

C18H34N2S — CID 144976993

IUPACN'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine
SMILESCCCN(CCNCCSCC1=CC=CCC1)C(C)CC
InChIInChI=1S/C18H34N2S/c1-4-13-20(17(3)5-2)14-11-19-12-15-21-16-18-9-7-6-8-10-18/h6-7,9,17,19H,4-5,8,10-16H2,1-3H3
InChIKeyFBTSYVPLICCCIR-UHFFFAOYSA-N
MW310.55 g/mol
LogP4.10
Rot. Bonds12

About N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine

N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine (PubChem CID 144976993) has the molecular formula C18H34N2S and a molecular weight of 310.55 g/mol. Its IUPAC name is N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine
PubChem CID144976993
Molecular FormulaC18H34N2S
Molecular Weight310.55 g/mol
Exact Mass310.24
IUPAC NameN'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine
SMILESCCCN(CCNCCSCC1=CC=CCC1)C(C)CC
InChIInChI=1S/C18H34N2S/c1-4-13-20(17(3)5-2)14-11-19-12-15-21-16-18-9-7-6-8-10-18/h6-7,9,17,19H,4-5,8,10-16H2,1-3H3
InChIKeyFBTSYVPLICCCIR-UHFFFAOYSA-N
XLogP4.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine (CID 144976993) is N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine is CCCN(CCNCCSCC1=CC=CCC1)C(C)CC.
What is the InChIKey of N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine?
The InChIKey is FBTSYVPLICCCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S/c1-4-13-20(17(3)5-2)14-11-19-12-15-21-16-18-9-7-6-8-10-18/h6-7,9,17,19H,4-5,8,10-16H2,1-3H3.
What are the key properties of N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine?
N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine has a molecular weight of 310.55 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-propylethane-1,2-diamine is sourced from PubChem (CID 144976993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).