4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine

C17H23N3 — CID 129254493

IUPAC4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine
SMILESCC1CC(C/N=C/C=C/C2=CC=C(N)CC2)=CC=C1N
InChIInChI=1S/C17H23N3/c1-13-11-15(6-9-17(13)19)12-20-10-2-3-14-4-7-16(18)8-5-14/h2-4,6-7,9-10,13H,5,8,11-12,18-19H2,1H3/b3-2+,20-10+
InChIKeyIJTMEJMSUHDTSB-VXCFCLNRSA-N
MW269.39 g/mol
LogP2.98
Rot. Bonds4

About 4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine

4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine (PubChem CID 129254493) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine
PubChem CID129254493
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine
SMILESCC1CC(C/N=C/C=C/C2=CC=C(N)CC2)=CC=C1N
InChIInChI=1S/C17H23N3/c1-13-11-15(6-9-17(13)19)12-20-10-2-3-14-4-7-16(18)8-5-14/h2-4,6-7,9-10,13H,5,8,11-12,18-19H2,1H3/b3-2+,20-10+
InChIKeyIJTMEJMSUHDTSB-VXCFCLNRSA-N
XLogP2.98
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine with MolForge

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Related Compounds

(Z)-4-[(3E,4E,6Z)-3-ethylidene-6-methyl-4-prop-1-en-2-ylocta-1,4,6-trien-2-yl]imino-3-fluorobut-2-en-2-amine
CID 135244533
1-[(3Z)-5-ethenyl-6-methylhepta-1,3,5-trien-2-yl]imino-7,7,7-trifluoro-6,6-dimethylhept-2-en-3-amine
CID 173937721
5-tert-butyl-4H-indol-6-amine
CID 67269998
3-(2,6-Dihydroacridin-2-yl)propan-1-amine
CID 69083605
5-methyl-1H-isoquinolin-5-amine
CID 70196219
N-[(2Z,4E,6E)-7-methyl-4-(2-methylbutyl)nona-2,4,6,8-tetraen-3-yl]prop-2-en-1-imine
CID 88267020
2,3-Di(ethylidene)-4-propan-2-ylpyridine
CID 91324852
(7-butan-2-yl-8H-cyclohepta[b]pyridin-4-yl)methanamine
CID 91524962
6-Methyl-4a,5-dihydroquinoline
CID 123352229
(5E,6Z)-5-butylidene-6-cyclohexa-2,4-dien-1-ylidene-4-methyl-3,4-dihydropyridine
CID 123990141
3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine
CID 129060085
(E)-4-methyl-1-(2-methyl-3,4-dihydro-2H-azepin-4-yl)pent-1-en-1-amine
CID 130374712

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine (CID 129254493) is 4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine is CC1CC(C/N=C/C=C/C2=CC=C(N)CC2)=CC=C1N.
What is the InChIKey of 4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is IJTMEJMSUHDTSB-VXCFCLNRSA-N. The full InChI is InChI=1S/C17H23N3/c1-13-11-15(6-9-17(13)19)12-20-10-2-3-14-4-7-16(18)8-5-14/h2-4,6-7,9-10,13H,5,8,11-12,18-19H2,1H3/b3-2+,20-10+.
What are the key properties of 4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine?
4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 269.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 129254493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).