N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine

C13H23NO2S — CID 126636715

IUPACN-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine
SMILESCCNCC1C=CC(S(=O)(=O)CC(C)C)=CC1
InChIInChI=1S/C13H23NO2S/c1-4-14-9-12-5-7-13(8-6-12)17(15,16)10-11(2)3/h5,7-8,11-12,14H,4,6,9-10H2,1-3H3
InChIKeyUECUMTZUPYGBBW-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.13
Rot. Bonds6

About N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine

N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine (PubChem CID 126636715) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine
PubChem CID126636715
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine
SMILESCCNCC1C=CC(S(=O)(=O)CC(C)C)=CC1
InChIInChI=1S/C13H23NO2S/c1-4-14-9-12-5-7-13(8-6-12)17(15,16)10-11(2)3/h5,7-8,11-12,14H,4,6,9-10H2,1-3H3
InChIKeyUECUMTZUPYGBBW-UHFFFAOYSA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine (CID 126636715) is N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine is CCNCC1C=CC(S(=O)(=O)CC(C)C)=CC1.
What is the InChIKey of N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine?
The InChIKey is UECUMTZUPYGBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-4-14-9-12-5-7-13(8-6-12)17(15,16)10-11(2)3/h5,7-8,11-12,14H,4,6,9-10H2,1-3H3.
What are the key properties of N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine?
N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine has a molecular weight of 257.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine is sourced from PubChem (CID 126636715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).