(E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine

C19H19N — CID 21415563

IUPAC(E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine
SMILESNC/C=C/C12CCC(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H19N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-9,11,14H,10,12-13,20H2/b11-5+
InChIKeyZFIPYGOGUGCIOU-VZUCSPMQSA-N
MW261.37 g/mol
LogP3.73
Rot. Bonds2

About (E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine

(E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine (PubChem CID 21415563) has the molecular formula C19H19N and a molecular weight of 261.37 g/mol. Its IUPAC name is (E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine
PubChem CID21415563
Molecular FormulaC19H19N
Molecular Weight261.37 g/mol
Exact Mass261.15
IUPAC Name(E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine
SMILESNC/C=C/C12CCC(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H19N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-9,11,14H,10,12-13,20H2/b11-5+
InChIKeyZFIPYGOGUGCIOU-VZUCSPMQSA-N
XLogP3.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethanamine
CID 14950933
CID 119078265
CID 119078265
2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine
CID 166642362
4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid
CID 54474651
1-(3-phenylprop-2-enyl)-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)piperazine
CID 163463970
(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)methanamine
CID 43316841
spiro[1,2-dihydroindene-3,1'-cyclopropane]-1-ylmethanamine
CID 83752617
1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol
CID 86125608
[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
CID 19698660
1-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]propan-2-ol
CID 67637143
4-methyl-2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)morpholine;hydrochloride
CID 21415020
tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;hydrochloride
CID 158531622

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine (CID 21415563) is (E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine is NC/C=C/C12CCC(c3ccccc31)c1ccccc12.
What is the InChIKey of (E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine?
The InChIKey is ZFIPYGOGUGCIOU-VZUCSPMQSA-N. The full InChI is InChI=1S/C19H19N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-9,11,14H,10,12-13,20H2/b11-5+.
What are the key properties of (E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine?
(E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine has a molecular weight of 261.37 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-en-1-amine is sourced from PubChem (CID 21415563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).