N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine

C15H20ClIN4 — CID 103216251

IUPACN-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)c(Cl)c1)c1cnnn1CCC
InChIInChI=1S/C15H20ClIN4/c1-3-7-18-15(11-5-6-13(17)12(16)9-11)14-10-19-20-21(14)8-4-2/h5-6,9-10,15,18H,3-4,7-8H2,1-2H3
InChIKeyRTCJRMUOQDXMPQ-UHFFFAOYSA-N
MW418.71 g/mol
LogP4.04
Rot. Bonds7

About N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine

N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 103216251) has the molecular formula C15H20ClIN4 and a molecular weight of 418.71 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
PubChem CID103216251
Molecular FormulaC15H20ClIN4
Molecular Weight418.71 g/mol
Exact Mass418.04
IUPAC NameN-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)c(Cl)c1)c1cnnn1CCC
InChIInChI=1S/C15H20ClIN4/c1-3-7-18-15(11-5-6-13(17)12(16)9-11)14-10-19-20-21(14)8-4-2/h5-6,9-10,15,18H,3-4,7-8H2,1-2H3
InChIKeyRTCJRMUOQDXMPQ-UHFFFAOYSA-N
XLogP4.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.71
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-fluorophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 107995221
N-[(3-propyltriazol-4-yl)-pyridin-4-ylmethyl]propan-1-amine
CID 114687085
1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688813
N-[furan-3-yl-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 114687797
N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038808
N-[(3-chloro-4-iodophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 103214759
1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 103216306
N-[1-(3-propyltriazol-4-yl)ethyl]propan-1-amine
CID 114687188
N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 103215312
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine
CID 103216485
N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687035
N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 103214844

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine (CID 103216251) is N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine is CCCNC(c1ccc(I)c(Cl)c1)c1cnnn1CCC.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is RTCJRMUOQDXMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClIN4/c1-3-7-18-15(11-5-6-13(17)12(16)9-11)14-10-19-20-21(14)8-4-2/h5-6,9-10,15,18H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine?
N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 418.71 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 103216251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).