(Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine

C13H18IN3 — CID 89261198

IUPAC(Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine
SMILESC/C(N)=C(\CC1CCc2cccnc2C1)NI
InChIInChI=1S/C13H18IN3/c1-9(15)12(17-14)7-10-4-5-11-3-2-6-16-13(11)8-10/h2-3,6,10,17H,4-5,7-8,15H2,1H3/b12-9-
InChIKeyNCMYWJJJAAHRMI-XFXZXTDPSA-N
MW343.21 g/mol
LogP2.71
Rot. Bonds3

About (Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine

(Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine (PubChem CID 89261198) has the molecular formula C13H18IN3 and a molecular weight of 343.21 g/mol. Its IUPAC name is (Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine.

Molecular Properties

Compound Name(Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine
PubChem CID89261198
Molecular FormulaC13H18IN3
Molecular Weight343.21 g/mol
Exact Mass343.05
IUPAC Name(Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine
SMILESC/C(N)=C(\CC1CCc2cccnc2C1)NI
InChIInChI=1S/C13H18IN3/c1-9(15)12(17-14)7-10-4-5-11-3-2-6-16-13(11)8-10/h2-3,6,10,17H,4-5,7-8,15H2,1H3/b12-9-
InChIKeyNCMYWJJJAAHRMI-XFXZXTDPSA-N
XLogP2.71
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2,2-dimethylpropyl)-5,6,7,8-tetrahydroquinoline
CID 138515872
5,6,7,8-tetrahydroquinolin-7-amine;hydrochloride
CID 156621052
6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-7-ylmethanamine
CID 123242170
(5,6,7,8-tetrahydroquinolin-7-ylamino)methanol
CID 14835920
ethane;(7S)-7-methyl-5,6,7,8-tetrahydroquinoline
CID 143143665
6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-ylmethylphosphane
CID 145086188
(7S)-7-tert-butyl-5,6,7,8-tetrahydroquinoline
CID 69281697
5,6,7,8-tetrahydroquinolin-6-ylmethanol
CID 69108967
(7R)-7-[3-(1H-pyrazol-5-yl)propyl]-5,6,7,8-tetrahydroquinoline
CID 159103628
6-(2,2-dimethylpropyl)-5,6,7,8-tetrahydroquinoline
CID 126639373
2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]amino]pyrimidine-5-carboxamide
CID 156678006
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide
CID 160932588

Frequently Asked Questions

What is the IUPAC name of (Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine?
The IUPAC name of (Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine (CID 89261198) is (Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine.
What is the SMILES notation for (Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine?
The canonical SMILES for (Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine is C/C(N)=C(\CC1CCc2cccnc2C1)NI.
What is the InChIKey of (Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine?
The InChIKey is NCMYWJJJAAHRMI-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H18IN3/c1-9(15)12(17-14)7-10-4-5-11-3-2-6-16-13(11)8-10/h2-3,6,10,17H,4-5,7-8,15H2,1H3/b12-9-.
What are the key properties of (Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine?
(Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine has a molecular weight of 343.21 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-N-iodo-1-(5,6,7,8-tetrahydroquinolin-7-yl)but-2-ene-2,3-diamine is sourced from PubChem (CID 89261198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).