1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine

C21H29N — CID 144756915

IUPAC1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine
SMILESCC(c1cccc(C2=CCC=C2)c1)C1(N)CCC(C)(C)CC1
InChIInChI=1S/C21H29N/c1-16(21(22)13-11-20(2,3)12-14-21)18-9-6-10-19(15-18)17-7-4-5-8-17/h4,6-10,15-16H,5,11-14,22H2,1-3H3
InChIKeyULXXQEOQCNYYJU-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.43
Rot. Bonds3

About 1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine

1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine (PubChem CID 144756915) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine
PubChem CID144756915
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC Name1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine
SMILESCC(c1cccc(C2=CCC=C2)c1)C1(N)CCC(C)(C)CC1
InChIInChI=1S/C21H29N/c1-16(21(22)13-11-20(2,3)12-14-21)18-9-6-10-19(15-18)17-7-4-5-8-17/h4,6-10,15-16H,5,11-14,22H2,1-3H3
InChIKeyULXXQEOQCNYYJU-UHFFFAOYSA-N
XLogP5.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-phenylethyl)cyclopropan-1-amine;hydrochloride
CID 138987875
1-cyclopenta-1,4-dien-1-yl-4-(2-methylpropyl)benzene
CID 147554829
3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline
CID 131995524
ethane;methane;2-phenylcyclohepta-1,3,5-triene
CID 154646973
1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene
CID 19103892
1-chloro-2-[4-(2-methylpropyl)phenyl]benzene;bis(1-cyclopenta-1,4-dien-1-yl-4-(2-methylpropyl)benzene);tris(1-methyl-3-[4-(2-methylpropyl)phenyl]benzene);bis(1-methyl-4-[4-(2-methylpropyl)phenyl]benzene);1-(2-methylpropyl)-4-phenylbenzene
CID 159298601
1-(3-propan-2-ylphenyl)cyclopropan-1-amine
CID 55268959
4,4-dimethyl-1-[3-(2-methylpropyl)phenyl]cyclohexan-1-amine
CID 116543004
1-[3-(1-methoxyethyl)phenyl]cyclopropan-1-amine
CID 117112372
ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene
CID 144739295
1-cyclopenta-1,4-dien-1-yl-3-methylbenzene;ethane;2-(4-methylphenyl)pyrazine
CID 143530069
1-[1-(5-propan-2-yl-1,2-oxazol-3-yl)ethyl]cyclopropan-1-amine
CID 83907733

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine?
The IUPAC name of 1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine (CID 144756915) is 1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine?
The canonical SMILES for 1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine is CC(c1cccc(C2=CCC=C2)c1)C1(N)CCC(C)(C)CC1.
What is the InChIKey of 1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine?
The InChIKey is ULXXQEOQCNYYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N/c1-16(21(22)13-11-20(2,3)12-14-21)18-9-6-10-19(15-18)17-7-4-5-8-17/h4,6-10,15-16H,5,11-14,22H2,1-3H3.
What are the key properties of 1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine?
1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine has a molecular weight of 295.47 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-cyclopenta-1,4-dien-1-ylphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 144756915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).