1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine

C24H38N2 — CID 143036730

IUPAC1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine
SMILESC/C=C\C1=C(C)C=C(C(CN2CCC(N)C2)C2(C)CCCCC2)C=CC1
InChIInChI=1S/C24H38N2/c1-4-9-20-10-8-11-21(16-19(20)2)23(18-26-15-12-22(25)17-26)24(3)13-6-5-7-14-24/h4,8-9,11,16,22-23H,5-7,10,12-15,17-18,25H2,1-3H3/b9-4-
InChIKeyIJPJQZILKWHPCC-WTKPLQERSA-N
MW354.58 g/mol
LogP5.38
Rot. Bonds5

About 1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine

1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine (PubChem CID 143036730) has the molecular formula C24H38N2 and a molecular weight of 354.58 g/mol. Its IUPAC name is 1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine
PubChem CID143036730
Molecular FormulaC24H38N2
Molecular Weight354.58 g/mol
Exact Mass354.30
IUPAC Name1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine
SMILESC/C=C\C1=C(C)C=C(C(CN2CCC(N)C2)C2(C)CCCCC2)C=CC1
InChIInChI=1S/C24H38N2/c1-4-9-20-10-8-11-21(16-19(20)2)23(18-26-15-12-22(25)17-26)24(3)13-6-5-7-14-24/h4,8-9,11,16,22-23H,5-7,10,12-15,17-18,25H2,1-3H3/b9-4-
InChIKeyIJPJQZILKWHPCC-WTKPLQERSA-N
XLogP5.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of 1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine (CID 143036730) is 1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine is C/C=C\C1=C(C)C=C(C(CN2CCC(N)C2)C2(C)CCCCC2)C=CC1.
What is the InChIKey of 1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is IJPJQZILKWHPCC-WTKPLQERSA-N. The full InChI is InChI=1S/C24H38N2/c1-4-9-20-10-8-11-21(16-19(20)2)23(18-26-15-12-22(25)17-26)24(3)13-6-5-7-14-24/h4,8-9,11,16,22-23H,5-7,10,12-15,17-18,25H2,1-3H3/b9-4-.
What are the key properties of 1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine?
1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 354.58 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylcyclohexyl)-2-[3-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 143036730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).