(E)-N-methyl-3-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride

C23H30ClN — CID 127045118

IUPAC(E)-N-methyl-3-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESCc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1.Cl
InChIInChI=1S/C23H29N.ClH/c1-19-10-12-20(13-11-19)7-6-16-24(2)18-21-14-15-22-8-4-3-5-9-23(22)17-21;/h6-7,10-15,17H,3-5,8-9,16,18H2,1-2H3;1H/b7-6+;
InChIKeyGGSRRBHFKSOYOE-UHDJGPCESA-N
MW355.95 g/mol
LogP5.83
Rot. Bonds5

About (E)-N-methyl-3-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride

(E)-N-methyl-3-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride (PubChem CID 127045118) has the molecular formula C23H30ClN and a molecular weight of 355.95 g/mol. Its IUPAC name is (E)-N-methyl-3-(4-methylphenyl)-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-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
PubChem CID127045118
Molecular FormulaC23H30ClN
Molecular Weight355.95 g/mol
Exact Mass355.21
IUPAC Name(E)-N-methyl-3-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESCc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1.Cl
InChIInChI=1S/C23H29N.ClH/c1-19-10-12-20(13-11-19)7-6-16-24(2)18-21-14-15-22-8-4-3-5-9-23(22)17-21;/h6-7,10-15,17H,3-5,8-9,16,18H2,1-2H3;1H/b7-6+;
InChIKeyGGSRRBHFKSOYOE-UHDJGPCESA-N
XLogP5.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.95
LogP ≤ 55.83
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-(4-methylphenyl)-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-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride (CID 127045118) is (E)-N-methyl-3-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride is Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1.Cl.
What is the InChIKey of (E)-N-methyl-3-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is GGSRRBHFKSOYOE-UHDJGPCESA-N. The full InChI is InChI=1S/C23H29N.ClH/c1-19-10-12-20(13-11-19)7-6-16-24(2)18-21-14-15-22-8-4-3-5-9-23(22)17-21;/h6-7,10-15,17H,3-5,8-9,16,18H2,1-2H3;1H/b7-6+;.
What are the key properties of (E)-N-methyl-3-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
(E)-N-methyl-3-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 355.95 g/mol, XLogP of 5.83, 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-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 127045118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).