N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine

C20H23N — CID 144624134

IUPACN-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine
SMILESC/C=C\C/C=C(\C)NC1=C(c2ccccc2)C=CCC=C1
InChIInChI=1S/C20H23N/c1-3-4-7-12-17(2)21-20-16-11-6-10-15-19(20)18-13-8-5-9-14-18/h3-5,8-16,21H,6-7H2,1-2H3/b4-3-,17-12+
InChIKeyXDLGUGHYONOFSZ-ONIZNANUSA-N
MW277.41 g/mol
LogP5.37
Rot. Bonds5

About N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine

N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine (PubChem CID 144624134) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound NameN-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine
PubChem CID144624134
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC NameN-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine
SMILESC/C=C\C/C=C(\C)NC1=C(c2ccccc2)C=CCC=C1
InChIInChI=1S/C20H23N/c1-3-4-7-12-17(2)21-20-16-11-6-10-15-19(20)18-13-8-5-9-14-18/h3-5,8-16,21H,6-7H2,1-2H3/b4-3-,17-12+
InChIKeyXDLGUGHYONOFSZ-ONIZNANUSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine (CID 144624134) is N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine is C/C=C\C/C=C(\C)NC1=C(c2ccccc2)C=CCC=C1.
What is the InChIKey of N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is XDLGUGHYONOFSZ-ONIZNANUSA-N. The full InChI is InChI=1S/C20H23N/c1-3-4-7-12-17(2)21-20-16-11-6-10-15-19(20)18-13-8-5-9-14-18/h3-5,8-16,21H,6-7H2,1-2H3/b4-3-,17-12+.
What are the key properties of N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine?
N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 277.41 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 144624134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).