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

C21H24BrN — CID 127043546

IUPAC(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine
SMILESCN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H24BrN/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/b5-4+
InChIKeyOPLIRQUSXAYELB-SNAWJCMRSA-N
MW370.33 g/mol
LogP5.47
Rot. Bonds5

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

(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine (PubChem CID 127043546) has the molecular formula C21H24BrN and a molecular weight of 370.33 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.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine
PubChem CID127043546
Molecular FormulaC21H24BrN
Molecular Weight370.33 g/mol
Exact Mass369.11
IUPAC Name(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine
SMILESCN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H24BrN/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/b5-4+
InChIKeyOPLIRQUSXAYELB-SNAWJCMRSA-N
XLogP5.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.47
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?
The IUPAC name of (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine (CID 127043546) is (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine.
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?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine is CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCC2.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine?
The InChIKey is OPLIRQUSXAYELB-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H24BrN/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/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?
(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine has a molecular weight of 370.33 g/mol, XLogP of 5.47, 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 is sourced from PubChem (CID 127043546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).