1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine

C12H17ClINO — CID 103216498

IUPAC1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H17ClINO/c1-15-12(4-3-7-16-2)9-5-6-11(14)10(13)8-9/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyOLIDNISDMUZAML-UHFFFAOYSA-N
MW353.63 g/mol
LogP3.63
Rot. Bonds6

About 1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine

1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine (PubChem CID 103216498) has the molecular formula C12H17ClINO and a molecular weight of 353.63 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine
PubChem CID103216498
Molecular FormulaC12H17ClINO
Molecular Weight353.63 g/mol
Exact Mass353.00
IUPAC Name1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H17ClINO/c1-15-12(4-3-7-16-2)9-5-6-11(14)10(13)8-9/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyOLIDNISDMUZAML-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine
CID 103216178
1-(3-chloro-4-iodophenyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 103215411
4-methoxy-N-methyl-1-(4-methylphenyl)butan-1-amine
CID 62602221
1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055012
1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine
CID 115601640
1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine
CID 103214490
4-methoxy-N-methyl-1-quinoxalin-6-ylbutan-1-amine
CID 115626675
1-(3-chloro-4-iodophenyl)-2-cyclopropyl-N-methylethanamine
CID 103215428
1-(3-chloro-4-iodophenyl)-N-ethyldecan-1-amine
CID 103214873
1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine
CID 103215395
1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine
CID 116949498
2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 103214776

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine (CID 103216498) is 1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine is CNC(CCCOC)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine?
The InChIKey is OLIDNISDMUZAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClINO/c1-15-12(4-3-7-16-2)9-5-6-11(14)10(13)8-9/h5-6,8,12,15H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine?
1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine has a molecular weight of 353.63 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine is sourced from PubChem (CID 103216498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).