N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine

C12H25NO2S — CID 115889877

IUPACN-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine
SMILESC=CCCC(CC)NC(C)CS(=O)(=O)CC
InChIInChI=1S/C12H25NO2S/c1-5-8-9-12(6-2)13-11(4)10-16(14,15)7-3/h5,11-13H,1,6-10H2,2-4H3
InChIKeyWHQZYAOHJLHGOL-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.14
Rot. Bonds9

About N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine

N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine (PubChem CID 115889877) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine
PubChem CID115889877
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine
SMILESC=CCCC(CC)NC(C)CS(=O)(=O)CC
InChIInChI=1S/C12H25NO2S/c1-5-8-9-12(6-2)13-11(4)10-16(14,15)7-3/h5,11-13H,1,6-10H2,2-4H3
InChIKeyWHQZYAOHJLHGOL-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(hept-6-en-3-ylamino)butanamide
CID 115867780
3-(hex-5-en-2-ylamino)pentan-1-ol
CID 104582668
N-pent-4-en-2-ylhexan-3-amine
CID 103921873
N-ethyl-1-methylsulfonylhex-5-en-2-amine
CID 115631216
1-N-hept-6-en-3-yl-2-N,2-N-dimethylpropane-1,2-diamine
CID 115717053
methyl N-hept-6-en-3-ylcarbamate
CID 176564834
3-(hept-6-en-3-ylamino)-4-methoxybutan-1-ol
CID 115722621
N-[2-(hept-6-en-3-ylamino)ethyl]-2-methylpropanamide
CID 115706536
(3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile
CID 96570669
(3R)-3-(1-ethylsulfonylpropan-2-ylamino)butan-1-ol
CID 103914395
N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hept-6-en-3-amine
CID 104628537
N-(1-methoxypentan-2-yl)hex-5-en-2-amine
CID 104655717

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine (CID 115889877) is N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine is C=CCCC(CC)NC(C)CS(=O)(=O)CC.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine?
The InChIKey is WHQZYAOHJLHGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-8-9-12(6-2)13-11(4)10-16(14,15)7-3/h5,11-13H,1,6-10H2,2-4H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine?
N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine has a molecular weight of 247.40 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine is sourced from PubChem (CID 115889877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).