2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine

C21H33N3 — CID 89037631

IUPAC2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine
SMILESC=C(C1C=CC=CC1)N(/C(=C/CCN)CC)C1C=CC(C)CC1N
InChIInChI=1S/C21H33N3/c1-4-19(11-8-14-22)24(17(3)18-9-6-5-7-10-18)21-13-12-16(2)15-20(21)23/h5-7,9,11-13,16,18,20-21H,3-4,8,10,14-15,22-23H2,1-2H3/b19-11+
InChIKeySYIFYCYWVGSANZ-YBFXNURJSA-N
MW327.52 g/mol
LogP3.87
Rot. Bonds7

About 2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine

2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine (PubChem CID 89037631) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine
PubChem CID89037631
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine
SMILESC=C(C1C=CC=CC1)N(/C(=C/CCN)CC)C1C=CC(C)CC1N
InChIInChI=1S/C21H33N3/c1-4-19(11-8-14-22)24(17(3)18-9-6-5-7-10-18)21-13-12-16(2)15-20(21)23/h5-7,9,11-13,16,18,20-21H,3-4,8,10,14-15,22-23H2,1-2H3/b19-11+
InChIKeySYIFYCYWVGSANZ-YBFXNURJSA-N
XLogP3.87
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine?
The IUPAC name of 2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine (CID 89037631) is 2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine.
What is the SMILES notation for 2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine?
The canonical SMILES for 2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine is C=C(C1C=CC=CC1)N(/C(=C/CCN)CC)C1C=CC(C)CC1N.
What is the InChIKey of 2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine?
The InChIKey is SYIFYCYWVGSANZ-YBFXNURJSA-N. The full InChI is InChI=1S/C21H33N3/c1-4-19(11-8-14-22)24(17(3)18-9-6-5-7-10-18)21-13-12-16(2)15-20(21)23/h5-7,9,11-13,16,18,20-21H,3-4,8,10,14-15,22-23H2,1-2H3/b19-11+.
What are the key properties of 2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine?
2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine has a molecular weight of 327.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-6-aminohex-3-en-3-yl]-2-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohex-3-ene-1,2-diamine is sourced from PubChem (CID 89037631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).