1-(3-ethylphenyl)-3-methylbut-3-en-2-amine

C13H19N — CID 170419567

IUPAC1-(3-ethylphenyl)-3-methylbut-3-en-2-amine
SMILESC=C(C)C(N)Cc1cccc(CC)c1
InChIInChI=1S/C13H19N/c1-4-11-6-5-7-12(8-11)9-13(14)10(2)3/h5-8,13H,2,4,9,14H2,1,3H3
InChIKeyZPFPFLGHQADRPO-UHFFFAOYSA-N
MW189.30 g/mol
LogP2.69
Rot. Bonds4

About 1-(3-ethylphenyl)-3-methylbut-3-en-2-amine

1-(3-ethylphenyl)-3-methylbut-3-en-2-amine (PubChem CID 170419567) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-methylbut-3-en-2-amine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-methylbut-3-en-2-amine
PubChem CID170419567
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name1-(3-ethylphenyl)-3-methylbut-3-en-2-amine
SMILESC=C(C)C(N)Cc1cccc(CC)c1
InChIInChI=1S/C13H19N/c1-4-11-6-5-7-12(8-11)9-13(14)10(2)3/h5-8,13H,2,4,9,14H2,1,3H3
InChIKeyZPFPFLGHQADRPO-UHFFFAOYSA-N
XLogP2.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.69
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

1-(3-ethylphenyl)propan-2-ol
CID 85092525
1-(3-ethylphenyl)butan-2-ol
CID 91658604
4-amino-1-(3-ethylphenyl)butan-2-ol
CID 70653486
1-ethyl-3-prop-1-en-2-ylbenzene
CID 14178225
1-(2,2-difluoroethyl)-3-ethylbenzene;propane
CID 143740703
3-methyl-1-(4-methylphenyl)but-3-en-2-amine
CID 79190743
1,3-diethylbenzene;2,4,4-trimethylpent-1-ene
CID 170590525
4-(2-amino-3-methylbut-3-enyl)-2-fluoroaniline
CID 143489299
ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen
CID 142978471
(3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one
CID 146481380
bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene)
CID 157132048
1-[3-(3-ethylphenoxy)phenyl]propan-2-amine
CID 63942734

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-methylbut-3-en-2-amine?
The IUPAC name of 1-(3-ethylphenyl)-3-methylbut-3-en-2-amine (CID 170419567) is 1-(3-ethylphenyl)-3-methylbut-3-en-2-amine.
What is the SMILES notation for 1-(3-ethylphenyl)-3-methylbut-3-en-2-amine?
The canonical SMILES for 1-(3-ethylphenyl)-3-methylbut-3-en-2-amine is C=C(C)C(N)Cc1cccc(CC)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3-methylbut-3-en-2-amine?
The InChIKey is ZPFPFLGHQADRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-4-11-6-5-7-12(8-11)9-13(14)10(2)3/h5-8,13H,2,4,9,14H2,1,3H3.
What are the key properties of 1-(3-ethylphenyl)-3-methylbut-3-en-2-amine?
1-(3-ethylphenyl)-3-methylbut-3-en-2-amine has a molecular weight of 189.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-methylbut-3-en-2-amine is sourced from PubChem (CID 170419567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).