ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine

C29H57N — CID 143092698

IUPACethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine
SMILESC=C(NC(C)C1CCC(C)CC1)/C(C)=C/C.CC.CC.CC.CC1=CCCCC=C1
InChIInChI=1S/C15H27N.C8H12.3C2H6/c1-6-12(3)13(4)16-14(5)15-9-7-11(2)8-10-15;1-8-6-4-2-3-5-7-8;3*1-2/h6,11,14-16H,4,7-10H2,1-3,5H3;4,6-7H,2-3,5H2,1H3;3*1-2H3/b12-6+;;;;
InChIKeyHJEQYQWWTMVLCO-UNJAHYAHSA-N
MW419.78 g/mol
LogP10.02
Rot. Bonds4

About ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine

ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine (PubChem CID 143092698) has the molecular formula C29H57N and a molecular weight of 419.78 g/mol. Its IUPAC name is ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine.

Molecular Properties

Compound Nameethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine
PubChem CID143092698
Molecular FormulaC29H57N
Molecular Weight419.78 g/mol
Exact Mass419.45
IUPAC Nameethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine
SMILESC=C(NC(C)C1CCC(C)CC1)/C(C)=C/C.CC.CC.CC.CC1=CCCCC=C1
InChIInChI=1S/C15H27N.C8H12.3C2H6/c1-6-12(3)13(4)16-14(5)15-9-7-11(2)8-10-15;1-8-6-4-2-3-5-7-8;3*1-2/h6,11,14-16H,4,7-10H2,1-3,5H3;4,6-7H,2-3,5H2,1H3;3*1-2H3/b12-6+;;;;
InChIKeyHJEQYQWWTMVLCO-UNJAHYAHSA-N
XLogP10.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.78
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine?
The IUPAC name of ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine (CID 143092698) is ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine.
What is the SMILES notation for ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine?
The canonical SMILES for ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine is C=C(NC(C)C1CCC(C)CC1)/C(C)=C/C.CC.CC.CC.CC1=CCCCC=C1.
What is the InChIKey of ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine?
The InChIKey is HJEQYQWWTMVLCO-UNJAHYAHSA-N. The full InChI is InChI=1S/C15H27N.C8H12.3C2H6/c1-6-12(3)13(4)16-14(5)15-9-7-11(2)8-10-15;1-8-6-4-2-3-5-7-8;3*1-2/h6,11,14-16H,4,7-10H2,1-3,5H3;4,6-7H,2-3,5H2,1H3;3*1-2H3/b12-6+;;;;.
What are the key properties of ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine?
ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine has a molecular weight of 419.78 g/mol, XLogP of 10.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylcyclohepta-1,3-diene;(3E)-3-methyl-N-[1-(4-methylcyclohexyl)ethyl]penta-1,3-dien-2-amine is sourced from PubChem (CID 143092698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).