4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine

C12H25NO2S — CID 79599261

IUPAC4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine
SMILESCCCNCCC=C(C)CCCS(C)(=O)=O
InChIInChI=1S/C12H25NO2S/c1-4-9-13-10-5-7-12(2)8-6-11-16(3,14)15/h7,13H,4-6,8-11H2,1-3H3
InChIKeyWQTVUCCVLRPXEM-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.15
Rot. Bonds9

About 4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine

4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine (PubChem CID 79599261) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine.

Molecular Properties

Compound Name4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine
PubChem CID79599261
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine
SMILESCCCNCCC=C(C)CCCS(C)(=O)=O
InChIInChI=1S/C12H25NO2S/c1-4-9-13-10-5-7-12(2)8-6-11-16(3,14)15/h7,13H,4-6,8-11H2,1-3H3
InChIKeyWQTVUCCVLRPXEM-UHFFFAOYSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.15
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-N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine
CID 79607990
4-methyl-N-propylnon-3-en-1-amine
CID 79597954
4-methyl-N-propylundec-3-en-1-amine
CID 79597955
7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine
CID 79607149
N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine
CID 79607920
4-methyl-N-propylpent-3-en-1-amine
CID 62548656
5-methoxy-4-methyl-N-propylpent-3-en-1-amine
CID 79599750
4-methyl-5-propoxy-N-propylpent-3-en-1-amine
CID 79598097
(E)-5-methylnon-4-enal
CID 101111838
7-ethylsulfonyl-N-propylhept-3-en-1-amine
CID 79591067
N-(2-methylsulfonylethyl)nonan-1-amine
CID 60918921

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine?
The IUPAC name of 4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine (CID 79599261) is 4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine.
What is the SMILES notation for 4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine?
The canonical SMILES for 4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine is CCCNCCC=C(C)CCCS(C)(=O)=O.
What is the InChIKey of 4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine?
The InChIKey is WQTVUCCVLRPXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-9-13-10-5-7-12(2)8-6-11-16(3,14)15/h7,13H,4-6,8-11H2,1-3H3.
What are the key properties of 4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine?
4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine has a molecular weight of 247.40 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-methylsulfonyl-N-propylhept-3-en-1-amine is sourced from PubChem (CID 79599261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).