3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine

C21H31N — CID 3073301

IUPAC3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine
SMILESCC(C)=CCNC(CC1=C(C)C(C)(C)CC1)c1ccccc1
InChIInChI=1S/C21H31N/c1-16(2)12-14-22-20(18-9-7-6-8-10-18)15-19-11-13-21(4,5)17(19)3/h6-10,12,20,22H,11,13-15H2,1-5H3
InChIKeySTQQNNQEYBRMRI-UHFFFAOYSA-N
MW297.49 g/mol
LogP5.81
Rot. Bonds6

About 3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine

3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine (PubChem CID 3073301) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine
PubChem CID3073301
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine
SMILESCC(C)=CCNC(CC1=C(C)C(C)(C)CC1)c1ccccc1
InChIInChI=1S/C21H31N/c1-16(2)12-14-22-20(18-9-7-6-8-10-18)15-19-11-13-21(4,5)17(19)3/h6-10,12,20,22H,11,13-15H2,1-5H3
InChIKeySTQQNNQEYBRMRI-UHFFFAOYSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.81
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

N-(1,2-diphenylethyl)-3-methylbut-2-en-1-amine
CID 106179833
3-methyl-N-(3,3,3-trifluoro-1-phenylpropyl)but-2-en-1-amine
CID 103913358
3-methyl-N-(2-methyl-1-phenylpropyl)but-2-en-1-amine
CID 103605764
3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine
CID 107900155
N-[1-(3-fluorophenyl)propyl]-3-methylbut-2-en-1-amine
CID 103522681
3-methyl-N-(1-phenylmethoxypropan-2-yl)but-2-en-1-amine
CID 131162694
3-amino-N-(3-methylbut-2-enyl)-3-phenylpropanamide
CID 114155639
(E)-N-(1-phenylpropyl)but-2-en-1-amine
CID 90302299
(Z)-2-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]but-2-enoic acid
CID 103230160
3-methyl-N-(1-thiophen-2-ylpropyl)but-2-en-1-amine
CID 104578036
N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide
CID 10990098
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
CID 103578383

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine?
The IUPAC name of 3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine (CID 3073301) is 3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine is CC(C)=CCNC(CC1=C(C)C(C)(C)CC1)c1ccccc1.
What is the InChIKey of 3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine?
The InChIKey is STQQNNQEYBRMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N/c1-16(2)12-14-22-20(18-9-7-6-8-10-18)15-19-11-13-21(4,5)17(19)3/h6-10,12,20,22H,11,13-15H2,1-5H3.
What are the key properties of 3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine?
3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine has a molecular weight of 297.49 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-phenyl-2-(2,3,3-trimethylcyclopenten-1-yl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 3073301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).