3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine

C19H32N2 — CID 138625092

IUPAC3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine
SMILESC=CC1(C)CCCC(NC)C=C1C(C)(N)C/C=C/C=C/C
InChIInChI=1S/C19H32N2/c1-6-8-9-10-14-19(4,20)17-15-16(21-5)12-11-13-18(17,3)7-2/h6-10,15-16,21H,2,11-14,20H2,1,3-5H3/b8-6+,10-9+
InChIKeyBGOWPTFGBQFTQX-QGHYKFKQSA-N
MW288.48 g/mol
LogP4.12
Rot. Bonds6

About 3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine

3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine (PubChem CID 138625092) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine.

Molecular Properties

Compound Name3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine
PubChem CID138625092
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine
SMILESC=CC1(C)CCCC(NC)C=C1C(C)(N)C/C=C/C=C/C
InChIInChI=1S/C19H32N2/c1-6-8-9-10-14-19(4,20)17-15-16(21-5)12-11-13-18(17,3)7-2/h6-10,15-16,21H,2,11-14,20H2,1,3-5H3/b8-6+,10-9+
InChIKeyBGOWPTFGBQFTQX-QGHYKFKQSA-N
XLogP4.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine?
The IUPAC name of 3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine (CID 138625092) is 3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine.
What is the SMILES notation for 3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine?
The canonical SMILES for 3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine is C=CC1(C)CCCC(NC)C=C1C(C)(N)C/C=C/C=C/C.
What is the InChIKey of 3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine?
The InChIKey is BGOWPTFGBQFTQX-QGHYKFKQSA-N. The full InChI is InChI=1S/C19H32N2/c1-6-8-9-10-14-19(4,20)17-15-16(21-5)12-11-13-18(17,3)7-2/h6-10,15-16,21H,2,11-14,20H2,1,3-5H3/b8-6+,10-9+.
What are the key properties of 3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine?
3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine has a molecular weight of 288.48 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,6E)-2-aminoocta-4,6-dien-2-yl]-4-ethenyl-N,4-dimethylcyclohept-2-en-1-amine is sourced from PubChem (CID 138625092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).