1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine

C18H19ClIN3O — CID 67642834

IUPAC1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine
SMILESCC(C)(NCc1ccco1)C(N)(I)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H19ClIN3O/c1-17(2,23-11-13-4-3-9-24-13)18(20,21)15-7-8-22-16-10-12(19)5-6-14(15)16/h3-10,23H,11,21H2,1-2H3
InChIKeyCWJYBSXFTIKNJT-UHFFFAOYSA-N
MW455.73 g/mol
LogP4.60
Rot. Bonds5

About 1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine

1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine (PubChem CID 67642834) has the molecular formula C18H19ClIN3O and a molecular weight of 455.73 g/mol. Its IUPAC name is 1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine
PubChem CID67642834
Molecular FormulaC18H19ClIN3O
Molecular Weight455.73 g/mol
Exact Mass455.03
IUPAC Name1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine
SMILESCC(C)(NCc1ccco1)C(N)(I)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H19ClIN3O/c1-17(2,23-11-13-4-3-9-24-13)18(20,21)15-7-8-22-16-10-12(19)5-6-14(15)16/h3-10,23H,11,21H2,1-2H3
InChIKeyCWJYBSXFTIKNJT-UHFFFAOYSA-N
XLogP4.60
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.73
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride
CID 67620275
2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride
CID 67619442
7-chloro-2-[1-(furan-2-ylmethylamino)ethyl]-3H-quinazolin-4-one
CID 135526716
N-(7-chloroquinolin-4-yl)-N'-(furan-2-ylmethyl)-N'-propylbutane-1,4-diamine
CID 11846959
4-(7-chloroquinolin-4-yl)-4-N,4-N-diethylpentane-1,4-diamine
CID 152777863
2-N-[(4-chlorophenyl)methyl]-1-(7-chloroquinolin-4-yl)-2-methylpropane-1,2-diamine
CID 158260964
2,5-dichloro-N-(furan-2-ylmethyl)aniline
CID 18778634
2-N-benzyl-1-N-(7-chloroquinolin-4-yl)-2-methylpropane-1,2-diamine
CID 11681637
3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride
CID 158843016
3-[[(7-chloroquinolin-4-yl)amino]methyl]pentan-3-ol
CID 62060056
5-chloro-N-(furan-2-ylmethyl)-2-methylbenzenesulfonamide
CID 839333
1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine
CID 157296534

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine?
The IUPAC name of 1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine (CID 67642834) is 1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine is CC(C)(NCc1ccco1)C(N)(I)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of 1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine?
The InChIKey is CWJYBSXFTIKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClIN3O/c1-17(2,23-11-13-4-3-9-24-13)18(20,21)15-7-8-22-16-10-12(19)5-6-14(15)16/h3-10,23H,11,21H2,1-2H3.
What are the key properties of 1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine?
1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine has a molecular weight of 455.73 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine is sourced from PubChem (CID 67642834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).