2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine

C17H25N — CID 88892135

IUPAC2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine
SMILESC=C/C=C\C=C(/C)C(C)NC1=C(C)C=CCCC1
InChIInChI=1S/C17H25N/c1-5-6-8-11-14(2)16(4)18-17-13-10-7-9-12-15(17)3/h5-6,8-9,11-12,16,18H,1,7,10,13H2,2-4H3/b8-6-,14-11+
InChIKeyOJTMISPTCFSLSO-ZJHFMPGASA-N
MW243.39 g/mol
LogP4.67
Rot. Bonds5

About 2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine

2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine (PubChem CID 88892135) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine.

Molecular Properties

Compound Name2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine
PubChem CID88892135
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine
SMILESC=C/C=C\C=C(/C)C(C)NC1=C(C)C=CCCC1
InChIInChI=1S/C17H25N/c1-5-6-8-11-14(2)16(4)18-17-13-10-7-9-12-15(17)3/h5-6,8-9,11-12,16,18H,1,7,10,13H2,2-4H3/b8-6-,14-11+
InChIKeyOJTMISPTCFSLSO-ZJHFMPGASA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.67
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 2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine?
The IUPAC name of 2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine (CID 88892135) is 2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine.
What is the SMILES notation for 2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine?
The canonical SMILES for 2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine is C=C/C=C\C=C(/C)C(C)NC1=C(C)C=CCCC1.
What is the InChIKey of 2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine?
The InChIKey is OJTMISPTCFSLSO-ZJHFMPGASA-N. The full InChI is InChI=1S/C17H25N/c1-5-6-8-11-14(2)16(4)18-17-13-10-7-9-12-15(17)3/h5-6,8-9,11-12,16,18H,1,7,10,13H2,2-4H3/b8-6-,14-11+.
What are the key properties of 2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine?
2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine has a molecular weight of 243.39 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-2-yl]cyclohepta-1,3-dien-1-amine is sourced from PubChem (CID 88892135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).