N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine

C15H19N — CID 142301622

IUPACN-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine
SMILESC=CC(/C=C\C=C/C)NC1C=CC=CC=C1
InChIInChI=1S/C15H19N/c1-3-5-8-11-14(4-2)16-15-12-9-6-7-10-13-15/h3-16H,2H2,1H3/b5-3-,11-8-
InChIKeyHEUYEVNAEDDVFT-KIQZHRSFSA-N
MW213.32 g/mol
LogP3.31
Rot. Bonds5

About N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine

N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine (PubChem CID 142301622) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine.

Molecular Properties

Compound NameN-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine
PubChem CID142301622
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC NameN-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine
SMILESC=CC(/C=C\C=C/C)NC1C=CC=CC=C1
InChIInChI=1S/C15H19N/c1-3-5-8-11-14(4-2)16-15-12-9-6-7-10-13-15/h3-16H,2H2,1H3/b5-3-,11-8-
InChIKeyHEUYEVNAEDDVFT-KIQZHRSFSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine with MolForge

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Related Compounds

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CID 101066
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CID 138832
(2R,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrole
CID 7003739
(2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrole
CID 7003737
2-methyl-2,5-dihydro-1H-pyrrole
CID 21492268
N-Butyl-N-[(E)-3,5-hexadien-1-yl]amine
CID 59529047
(E,2S)-N-ethyl-3-fluorohex-3-en-2-amine
CID 139323857
N-ethyl-4-fluorocyclohepta-2,4,6-trien-1-amine
CID 143106689
(3E,5Z)-3,7-difluoro-N-methylhepta-3,5-dien-2-amine
CID 156226835
(2E,4E,6E)-N-propan-2-yl-7-(trifluoromethyl)nona-2,4,6-trien-1-amine
CID 163652398
6-fluoro-2,4-dimethyl-2,7-dihydro-1H-azepine
CID 164104512

Frequently Asked Questions

What is the IUPAC name of N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine?
The IUPAC name of N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine (CID 142301622) is N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine.
What is the SMILES notation for N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine?
The canonical SMILES for N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine is C=CC(/C=C\C=C/C)NC1C=CC=CC=C1.
What is the InChIKey of N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine?
The InChIKey is HEUYEVNAEDDVFT-KIQZHRSFSA-N. The full InChI is InChI=1S/C15H19N/c1-3-5-8-11-14(4-2)16-15-12-9-6-7-10-13-15/h3-16H,2H2,1H3/b5-3-,11-8-.
What are the key properties of N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine?
N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine has a molecular weight of 213.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z,6Z)-octa-1,4,6-trien-3-yl]cyclohepta-2,4,6-trien-1-amine is sourced from PubChem (CID 142301622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).