(3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine

C21H23NO — CID 143806381

IUPAC(3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine
SMILESCOc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1C=C2
InChIInChI=1S/C21H23NO/c1-22(2)14-6-9-20-19-8-5-4-7-16(19)10-11-17-12-13-18(23-3)15-21(17)20/h4-5,7-13,15H,6,14H2,1-3H3/b20-9-
InChIKeyIGGUTAVHVCOZOC-UKWGHVSLSA-N
MW305.42 g/mol
LogP4.56
Rot. Bonds4

About (3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine

(3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine (PubChem CID 143806381) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine
PubChem CID143806381
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine
SMILESCOc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1C=C2
InChIInChI=1S/C21H23NO/c1-22(2)14-6-9-20-19-8-5-4-7-16(19)10-11-17-12-13-18(23-3)15-21(17)20/h4-5,7-13,15H,6,14H2,1-3H3/b20-9-
InChIKeyIGGUTAVHVCOZOC-UKWGHVSLSA-N
XLogP4.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride
CID 69259794
2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol
CID 57376953
(3E)-N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propan-1-amine
CID 6434977
N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine
CID 58600382
1-inden-1-ylidene-6-methoxyindene
CID 85420344
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 163322068
(3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 1229965
(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine
CID 6444974
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
(3E)-3-(2-chlorobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 6441602
2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 22998984

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine (CID 143806381) is (3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine is COc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1C=C2.
What is the InChIKey of (3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is IGGUTAVHVCOZOC-UKWGHVSLSA-N. The full InChI is InChI=1S/C21H23NO/c1-22(2)14-6-9-20-19-8-5-4-7-16(19)10-11-17-12-13-18(23-3)15-21(17)20/h4-5,7-13,15H,6,14H2,1-3H3/b20-9-.
What are the key properties of (3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine?
(3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 305.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 143806381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).