4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine

C13H27NO2S — CID 79607990

IUPAC4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine
SMILESCC(=CCCNCC(C)C)CCCS(C)(=O)=O
InChIInChI=1S/C13H27NO2S/c1-12(2)11-14-9-5-7-13(3)8-6-10-17(4,15)16/h7,12,14H,5-6,8-11H2,1-4H3
InChIKeyTVGJRTFCJXOKLF-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.39
Rot. Bonds9

About 4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine

4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine (PubChem CID 79607990) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine.

Molecular Properties

Compound Name4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine
PubChem CID79607990
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine
SMILESCC(=CCCNCC(C)C)CCCS(C)(=O)=O
InChIInChI=1S/C13H27NO2S/c1-12(2)11-14-9-5-7-13(3)8-6-10-17(4,15)16/h7,12,14H,5-6,8-11H2,1-4H3
InChIKeyTVGJRTFCJXOKLF-UHFFFAOYSA-N
XLogP2.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-methyl-7-methylsulfonylhept-3-en-1-amine
CID 79598076
4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine
CID 79599261
4-methyl-N-(2-methylpropyl)oct-3-en-7-yn-1-amine
CID 79607908
N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine
CID 79607920
4-methyl-N-(2-methylpropyl)-5-propan-2-yloxypent-3-en-1-amine
CID 79607218
6-ethyl-4-methyl-N-(2-methylpropyl)oct-3-en-1-amine
CID 82935709
7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine
CID 79607149
(Z)-N,4-dimethyl-6-propan-2-ylsulfonylhex-3-en-1-amine
CID 106735097
5-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)pent-3-en-1-amine
CID 79607637
4-methyl-N-propylnon-3-en-1-amine
CID 79597954
3-[2-methyl-5-(2-methylpropylamino)pent-2-enyl]pyridin-2-amine
CID 79606813
(Z)-4-methyl-5-(5-methyloxolan-2-yl)-N-(2-methylpropyl)pent-3-en-1-amine
CID 103132390

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine?
The IUPAC name of 4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine (CID 79607990) is 4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine.
What is the SMILES notation for 4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine?
The canonical SMILES for 4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine is CC(=CCCNCC(C)C)CCCS(C)(=O)=O.
What is the InChIKey of 4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine?
The InChIKey is TVGJRTFCJXOKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-12(2)11-14-9-5-7-13(3)8-6-10-17(4,15)16/h7,12,14H,5-6,8-11H2,1-4H3.
What are the key properties of 4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine?
4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine has a molecular weight of 261.43 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine is sourced from PubChem (CID 79607990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).