2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine

C13H27FN2 — CID 166992031

IUPAC2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine
SMILESC=CC(CC)CC(CNC)CNCCCF
InChIInChI=1S/C13H27FN2/c1-4-12(5-2)9-13(10-15-3)11-16-8-6-7-14/h4,12-13,15-16H,1,5-11H2,2-3H3
InChIKeyJXTKRSQQKCMWTO-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.37
Rot. Bonds11

About 2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine

2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine (PubChem CID 166992031) has the molecular formula C13H27FN2 and a molecular weight of 230.37 g/mol. Its IUPAC name is 2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound Name2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine
PubChem CID166992031
Molecular FormulaC13H27FN2
Molecular Weight230.37 g/mol
Exact Mass230.22
IUPAC Name2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine
SMILESC=CC(CC)CC(CNC)CNCCCF
InChIInChI=1S/C13H27FN2/c1-4-12(5-2)9-13(10-15-3)11-16-8-6-7-14/h4,12-13,15-16H,1,5-11H2,2-3H3
InChIKeyJXTKRSQQKCMWTO-UHFFFAOYSA-N
XLogP2.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(Z)-N-ethyl-2-[(2S)-2-fluoropentan-3-yl]pent-3-en-1-amine
CID 90261572
N-(cyclopropylmethyl)-2-ethyl-2-fluoropent-4-en-1-amine
CID 91109032
(11E)-6-fluoro-2-prop-1-en-2-yl-4,8-diazabicyclo[11.1.1]pentadeca-1(14),11-diene
CID 134321892
N'-(4-ethyl-5-fluoro-2-methylidenehexyl)pentane-1,5-diamine
CID 137469562
(E)-3-fluoro-N-methyl-2-propylhex-4-en-1-amine
CID 139376285
4-But-3-enyl-4-fluoropiperidine
CID 147528951
(Z,2S,4R,5R)-7-fluoro-N,3,4,5-tetramethylhept-6-en-2-amine
CID 164044119
(3R)-3-(1-fluoropent-4-enyl)pyrrolidine
CID 170053195
(3S,4R)-3-ethenyl-2-fluoro-N,4,5-trimethylhexan-1-amine
CID 174091403
2-prop-2-enyl-2-propyl-N-(3,3,3-trifluoropropyl)pent-4-en-1-amine
CID 174191833
N-ethyl-2-(fluoromethyl)pent-4-en-1-amine
CID 174262352
3-ethenyl-2,2-dimethyl-N-(2-methylpropyl)hexan-1-amine
CID 10081888

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine?
The IUPAC name of 2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine (CID 166992031) is 2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for 2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for 2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine is C=CC(CC)CC(CNC)CNCCCF.
What is the InChIKey of 2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine?
The InChIKey is JXTKRSQQKCMWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FN2/c1-4-12(5-2)9-13(10-15-3)11-16-8-6-7-14/h4,12-13,15-16H,1,5-11H2,2-3H3.
What are the key properties of 2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine?
2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine has a molecular weight of 230.37 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbut-3-enyl)-N-(3-fluoropropyl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 166992031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).