(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride

C21H25BrClN — CID 127044325

IUPAC(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCC2.Cl
InChIInChI=1S/C21H24BrN.ClH/c1-23(14-4-5-17-9-12-21(22)13-10-17)16-18-8-11-19-6-2-3-7-20(19)15-18;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;
InChIKeyKUQVXVHAPSBQFZ-FXRZFVDSSA-N
MW406.80 g/mol
LogP5.89
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride

(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride (PubChem CID 127044325) has the molecular formula C21H25BrClN and a molecular weight of 406.80 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride
PubChem CID127044325
Molecular FormulaC21H25BrClN
Molecular Weight406.80 g/mol
Exact Mass405.09
IUPAC Name(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCC2.Cl
InChIInChI=1S/C21H24BrN.ClH/c1-23(14-4-5-17-9-12-21(22)13-10-17)16-18-8-11-19-6-2-3-7-20(19)15-18;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;
InChIKeyKUQVXVHAPSBQFZ-FXRZFVDSSA-N
XLogP5.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.80
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride (CID 127044325) is (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride is CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCC2.Cl.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is KUQVXVHAPSBQFZ-FXRZFVDSSA-N. The full InChI is InChI=1S/C21H24BrN.ClH/c1-23(14-4-5-17-9-12-21(22)13-10-17)16-18-8-11-19-6-2-3-7-20(19)15-18;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;.
What are the key properties of (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride?
(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 406.80 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 127044325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).