(E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine

C12H25N — CID 129238206

IUPAC(E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine
SMILESCC/C(C)=C(\CC)[C@H](C)C(C)NC
InChIInChI=1S/C12H25N/c1-7-9(3)12(8-2)10(4)11(5)13-6/h10-11,13H,7-8H2,1-6H3/b12-9+/t10-,11?/m1/s1
InChIKeyVRAIIOYXGCMUDJ-VVYGSFTPSA-N
MW183.34 g/mol
LogP3.37
Rot. Bonds5

About (E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine

(E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine (PubChem CID 129238206) has the molecular formula C12H25N and a molecular weight of 183.34 g/mol. Its IUPAC name is (E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine.

Molecular Properties

Compound Name(E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine
PubChem CID129238206
Molecular FormulaC12H25N
Molecular Weight183.34 g/mol
Exact Mass183.20
IUPAC Name(E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine
SMILESCC/C(C)=C(\CC)[C@H](C)C(C)NC
InChIInChI=1S/C12H25N/c1-7-9(3)12(8-2)10(4)11(5)13-6/h10-11,13H,7-8H2,1-6H3/b12-9+/t10-,11?/m1/s1
InChIKeyVRAIIOYXGCMUDJ-VVYGSFTPSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3,4-dimethylhex-3-ene
CID 123765053
N,3,5-trimethylhexan-2-amine
CID 60995864
(E)-3-ethyl-4-methylpent-2-en-2-ol
CID 173103704
3,4,8-trimethylnon-3-ene
CID 123973517
5-butan-2-ylidene-4-methylnonane
CID 123663475
2-amino-3-(methylamino)butan-1-ol
CID 21416499
1-(methylamino)ethanol;propanoic acid
CID 173051443
3-ethyl-N,4-dimethylhexan-2-amine
CID 163950897
acetyl fluoride;1-fluoro-3-(methylamino)butan-2-ol
CID 54155867
3-(methylamino)heptane-2,5-dione
CID 121263911
3-(methylamino)butane-1,1,2-triol
CID 174689462
1-ethyliodanuidyl-N-methylethanamine
CID 153046421

Frequently Asked Questions

What is the IUPAC name of (E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine?
The IUPAC name of (E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine (CID 129238206) is (E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine.
What is the SMILES notation for (E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine?
The canonical SMILES for (E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine is CC/C(C)=C(\CC)[C@H](C)C(C)NC.
What is the InChIKey of (E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine?
The InChIKey is VRAIIOYXGCMUDJ-VVYGSFTPSA-N. The full InChI is InChI=1S/C12H25N/c1-7-9(3)12(8-2)10(4)11(5)13-6/h10-11,13H,7-8H2,1-6H3/b12-9+/t10-,11?/m1/s1.
What are the key properties of (E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine?
(E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine has a molecular weight of 183.34 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-4-ethyl-N,3,5-trimethylhept-4-en-2-amine is sourced from PubChem (CID 129238206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).