N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine

C18H25BrClN — CID 105012937

IUPACN-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CC1CC2CCC1C2)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C18H25BrClN/c1-2-7-21-18(14-5-6-16(19)17(20)10-14)11-15-9-12-3-4-13(15)8-12/h5-6,10,12-13,15,18,21H,2-4,7-9,11H2,1H3
InChIKeyIZGJMLJQCJPLKA-UHFFFAOYSA-N
MW370.76 g/mol
LogP5.97
Rot. Bonds6

About N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine

N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine (PubChem CID 105012937) has the molecular formula C18H25BrClN and a molecular weight of 370.76 g/mol. Its IUPAC name is N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine
PubChem CID105012937
Molecular FormulaC18H25BrClN
Molecular Weight370.76 g/mol
Exact Mass369.09
IUPAC NameN-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CC1CC2CCC1C2)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C18H25BrClN/c1-2-7-21-18(14-5-6-16(19)17(20)10-14)11-15-9-12-3-4-13(15)8-12/h5-6,10,12-13,15,18,21H,2-4,7-9,11H2,1H3
InChIKeyIZGJMLJQCJPLKA-UHFFFAOYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.76
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 43495146
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenyl)ethyl]propan-1-amine
CID 43496619
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 105012704
N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 115847097
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(furan-3-yl)ethyl]propan-1-amine
CID 79562074
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107994380
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloro-2-methylphenyl)ethyl]propan-1-amine
CID 107102792
1-(4-bromo-3-chlorophenyl)-3-cyclopropyl-N-propylpropan-1-amine
CID 104995282
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromothiophen-3-yl)ethyl]propan-1-amine
CID 105010796
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-methylfuran-2-yl)ethyl]propan-1-amine
CID 55197409
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine
CID 102764234
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine
CID 104657552

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine (CID 105012937) is N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine is CCCNC(CC1CC2CCC1C2)c1ccc(Br)c(Cl)c1.
What is the InChIKey of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine?
The InChIKey is IZGJMLJQCJPLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrClN/c1-2-7-21-18(14-5-6-16(19)17(20)10-14)11-15-9-12-3-4-13(15)8-12/h5-6,10,12-13,15,18,21H,2-4,7-9,11H2,1H3.
What are the key properties of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine?
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine has a molecular weight of 370.76 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 105012937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).