3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine

C13H20N2 — CID 142170233

IUPAC3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine
SMILESCC1(C)C=C(N)C=CC(N2CCCC2)=C1
InChIInChI=1S/C13H20N2/c1-13(2)9-11(14)5-6-12(10-13)15-7-3-4-8-15/h5-6,9-10H,3-4,7-8,14H2,1-2H3
InChIKeyYEEVYGJJSWZBAQ-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.40
Rot. Bonds1

About 3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine

3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine (PubChem CID 142170233) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine
PubChem CID142170233
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine
SMILESCC1(C)C=C(N)C=CC(N2CCCC2)=C1
InChIInChI=1S/C13H20N2/c1-13(2)9-11(14)5-6-12(10-13)15-7-3-4-8-15/h5-6,9-10H,3-4,7-8,14H2,1-2H3
InChIKeyYEEVYGJJSWZBAQ-UHFFFAOYSA-N
XLogP2.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Pyrrolidin-1-ylmethyl)benzene-5-id-1-amine;rubidium(1+)
CID 58945672
(Z)-1-(4-ethenyl-1-methyl-2,3-dihydropyrrol-5-yl)prop-1-en-2-amine
CID 68396239
(1Z,3Z)-2-ethyl-5-pyrrolidin-1-ylhexa-1,3,5-trien-1-amine
CID 88931597
5-Methyl-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-amine
CID 89074156
7,7-dimethyl-2,3-dihydro-1H-cyclohepta[b]pyrrole
CID 89130025
1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine
CID 89379417
(2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine
CID 118102414
(2E,4E)-1-N-ethyl-1-N-methyl-2-prop-1-en-2-ylhexa-2,4-diene-1,4-diamine
CID 121388695
(2E,4E,6Z)-N-methyl-5-[(3-methylpyrrolidin-1-yl)methyl]octa-2,4,6-trien-2-amine
CID 130329380
1-N-methyl-1-N-[(3Z)-4-methyl-6-(methylamino)hexa-1,3-dien-2-yl]cyclopenta-1,3-diene-1,2-diamine
CID 134288758
(Z)-4-N,5,5-trimethyl-4-N-[(2E)-penta-2,4-dien-2-yl]hex-3-ene-2,4-diamine
CID 134547515
5,5-dimethyl-2,3-dihydro-1H-cyclohepta[b]pyrrole
CID 138721974

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine (CID 142170233) is 3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine is CC1(C)C=C(N)C=CC(N2CCCC2)=C1.
What is the InChIKey of 3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is YEEVYGJJSWZBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-13(2)9-11(14)5-6-12(10-13)15-7-3-4-8-15/h5-6,9-10H,3-4,7-8,14H2,1-2H3.
What are the key properties of 3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine?
3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 204.32 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-pyrrolidin-1-ylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142170233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).