3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine

C18H17IN2O — CID 54178346

IUPAC3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine
SMILESCOc1cccc2c(NC(C)c3ccccc3)c(I)cnc12
InChIInChI=1S/C18H17IN2O/c1-12(13-7-4-3-5-8-13)21-17-14-9-6-10-16(22-2)18(14)20-11-15(17)19/h3-12H,1-2H3,(H,20,21)
InChIKeyPAAKSQWJKMJCJJ-UHFFFAOYSA-N
MW404.25 g/mol
LogP5.02
Rot. Bonds4

About 3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine

3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine (PubChem CID 54178346) has the molecular formula C18H17IN2O and a molecular weight of 404.25 g/mol. Its IUPAC name is 3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine.

Molecular Properties

Compound Name3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine
PubChem CID54178346
Molecular FormulaC18H17IN2O
Molecular Weight404.25 g/mol
Exact Mass404.04
IUPAC Name3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine
SMILESCOc1cccc2c(NC(C)c3ccccc3)c(I)cnc12
InChIInChI=1S/C18H17IN2O/c1-12(13-7-4-3-5-8-13)21-17-14-9-6-10-16(22-2)18(14)20-11-15(17)19/h3-12H,1-2H3,(H,20,21)
InChIKeyPAAKSQWJKMJCJJ-UHFFFAOYSA-N
XLogP5.02
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.25
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-methoxy-4-(1-phenylethylamino)quinoline-3-carboxylate;hydrate
CID 20529010
8-methoxy-N-(1-phenylethyl)quinolin-4-amine
CID 142630068
6-iodo-7-methoxy-N-[(1R)-1-phenylethyl]quinazolin-4-amine
CID 69232909
3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine
CID 10917242
2,6-dichloro-N-(1-phenylethyl)aniline
CID 65467797
N-[1-(4-iodophenyl)ethyl]-2-methoxyaniline
CID 43757793
2-phenyl-N-(1-phenylethyl)pyrimidin-5-amine
CID 43723286
4-chloro-3-iodo-8-propoxyquinoline
CID 102614030
6-(2,3-dimethoxyphenyl)-4-N-(1-phenylethyl)pteridine-2,4-diamine
CID 69381081
7-methoxy-4-N-(1-phenylethyl)quinazoline-4,6-diamine
CID 22269913
(1R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-1-phenylethanamine
CID 13234523
(1S)-N-[(S)-(2-methoxynaphthalen-1-yl)-phenylmethyl]-1-phenylethanamine
CID 102334236

Frequently Asked Questions

What is the IUPAC name of 3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine?
The IUPAC name of 3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine (CID 54178346) is 3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine.
What is the SMILES notation for 3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine?
The canonical SMILES for 3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine is COc1cccc2c(NC(C)c3ccccc3)c(I)cnc12.
What is the InChIKey of 3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine?
The InChIKey is PAAKSQWJKMJCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O/c1-12(13-7-4-3-5-8-13)21-17-14-9-6-10-16(22-2)18(14)20-11-15(17)19/h3-12H,1-2H3,(H,20,21).
What are the key properties of 3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine?
3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine has a molecular weight of 404.25 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-8-methoxy-N-(1-phenylethyl)quinolin-4-amine is sourced from PubChem (CID 54178346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).