2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine

C19H28BrN — CID 79561949

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1cccc(Br)c1)CC1CC2CCC1C2
InChIInChI=1S/C19H28BrN/c1-2-21-13-16(8-14-4-3-5-19(20)12-14)11-18-10-15-6-7-17(18)9-15/h3-5,12,15-18,21H,2,6-11,13H2,1H3
InChIKeyVFAIHVWMXSEWQS-UHFFFAOYSA-N
MW350.34 g/mol
LogP5.04
Rot. Bonds7

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine

2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine (PubChem CID 79561949) has the molecular formula C19H28BrN and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine
PubChem CID79561949
Molecular FormulaC19H28BrN
Molecular Weight350.34 g/mol
Exact Mass349.14
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1cccc(Br)c1)CC1CC2CCC1C2
InChIInChI=1S/C19H28BrN/c1-2-21-13-16(8-14-4-3-5-19(20)12-14)11-18-10-15-6-7-17(18)9-15/h3-5,12,15-18,21H,2,6-11,13H2,1H3
InChIKeyVFAIHVWMXSEWQS-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine (CID 79561949) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine is CCNCC(Cc1cccc(Br)c1)CC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine?
The InChIKey is VFAIHVWMXSEWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN/c1-2-21-13-16(8-14-4-3-5-19(20)12-14)11-18-10-15-6-7-17(18)9-15/h3-5,12,15-18,21H,2,6-11,13H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine?
2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine has a molecular weight of 350.34 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine is sourced from PubChem (CID 79561949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).