(E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride

C22H28ClN — CID 127044973

IUPAC(E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIInChI=1S/C22H27N.ClH/c1-23(16-8-11-19-9-4-2-5-10-19)18-20-14-15-21-12-6-3-7-13-22(21)17-20;/h2,4-5,8-11,14-15,17H,3,6-7,12-13,16,18H2,1H3;1H/b11-8+;
InChIKeyVNXODJIGXLBRIG-YGCVIUNWSA-N
MW341.93 g/mol
LogP5.52
Rot. Bonds5

About (E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride

(E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride (PubChem CID 127044973) has the molecular formula C22H28ClN and a molecular weight of 341.93 g/mol. Its IUPAC name is (E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
PubChem CID127044973
Molecular FormulaC22H28ClN
Molecular Weight341.93 g/mol
Exact Mass341.19
IUPAC Name(E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIInChI=1S/C22H27N.ClH/c1-23(16-8-11-19-9-4-2-5-10-19)18-20-14-15-21-12-6-3-7-13-22(21)17-20;/h2,4-5,8-11,14-15,17H,3,6-7,12-13,16,18H2,1H3;1H/b11-8+;
InChIKeyVNXODJIGXLBRIG-YGCVIUNWSA-N
XLogP5.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.93
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride (CID 127044973) is (E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride is CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl.
What is the InChIKey of (E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is VNXODJIGXLBRIG-YGCVIUNWSA-N. The full InChI is InChI=1S/C22H27N.ClH/c1-23(16-8-11-19-9-4-2-5-10-19)18-20-14-15-21-12-6-3-7-13-22(21)17-20;/h2,4-5,8-11,14-15,17H,3,6-7,12-13,16,18H2,1H3;1H/b11-8+;.
What are the key properties of (E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
(E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 341.93 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 127044973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).