N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine

C18H26IN — CID 105012704

IUPACN-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(CC1CC2CCC1C2)c1cccc(I)c1
InChIInChI=1S/C18H26IN/c1-2-8-20-18(15-4-3-5-17(19)11-15)12-16-10-13-6-7-14(16)9-13/h3-5,11,13-14,16,18,20H,2,6-10,12H2,1H3
InChIKeyMZALXHOALMAOSB-UHFFFAOYSA-N
MW383.32 g/mol
LogP5.16
Rot. Bonds6

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

N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine (PubChem CID 105012704) has the molecular formula C18H26IN and a molecular weight of 383.32 g/mol. Its IUPAC name is N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine
PubChem CID105012704
Molecular FormulaC18H26IN
Molecular Weight383.32 g/mol
Exact Mass383.11
IUPAC NameN-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(CC1CC2CCC1C2)c1cccc(I)c1
InChIInChI=1S/C18H26IN/c1-2-8-20-18(15-4-3-5-17(19)11-15)12-16-10-13-6-7-14(16)9-13/h3-5,11,13-14,16,18,20H,2,6-10,12H2,1H3
InChIKeyMZALXHOALMAOSB-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.32
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine
CID 105012937
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)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105012701
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(6-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 79562678
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloro-2-methylphenyl)ethyl]propan-1-amine
CID 107102792
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-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115816163
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(1-propylpyrazol-4-yl)ethyl]propan-1-amine
CID 115807952
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-thieno[3,2-b]thiophen-5-ylethyl]propan-1-amine
CID 105012674

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine (CID 105012704) is N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine is CCCNC(CC1CC2CCC1C2)c1cccc(I)c1.
What is the InChIKey of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The InChIKey is MZALXHOALMAOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26IN/c1-2-8-20-18(15-4-3-5-17(19)11-15)12-16-10-13-6-7-14(16)9-13/h3-5,11,13-14,16,18,20H,2,6-10,12H2,1H3.
What are the key properties of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine has a molecular weight of 383.32 g/mol, XLogP of 5.16, 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-(3-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 105012704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).