1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine

C17H19ClINO — CID 115958466

IUPAC1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Cl)c1OCc1ccc(I)cc1
InChIInChI=1S/C17H19ClINO/c1-2-15(20)10-13-4-3-5-16(18)17(13)21-11-12-6-8-14(19)9-7-12/h3-9,15H,2,10-11,20H2,1H3
InChIKeyUSNCMRONKPTQFD-UHFFFAOYSA-N
MW415.70 g/mol
LogP4.80
Rot. Bonds6

About 1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine

1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine (PubChem CID 115958466) has the molecular formula C17H19ClINO and a molecular weight of 415.70 g/mol. Its IUPAC name is 1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine
PubChem CID115958466
Molecular FormulaC17H19ClINO
Molecular Weight415.70 g/mol
Exact Mass415.02
IUPAC Name1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Cl)c1OCc1ccc(I)cc1
InChIInChI=1S/C17H19ClINO/c1-2-15(20)10-13-4-3-5-16(18)17(13)21-11-12-6-8-14(19)9-7-12/h3-9,15H,2,10-11,20H2,1H3
InChIKeyUSNCMRONKPTQFD-UHFFFAOYSA-N
XLogP4.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.70
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol
CID 115958442
1-[3-chloro-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]butan-2-amine
CID 102878225
1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 112615794
2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile
CID 112615753
1-[3-chloro-2-[(3-methyl-2-pyridinyl)methoxy]phenyl]butan-2-amine
CID 115982371
1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine
CID 112615747
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
1-[3-chloro-2-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]butan-2-amine
CID 115958488
1-[3-chloro-2-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036299
4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile
CID 115958311
1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene
CID 112613813
2-[2-(2-aminobutyl)-6-chlorophenoxy]propanamide
CID 112615776

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine (CID 115958466) is 1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine is CCC(N)Cc1cccc(Cl)c1OCc1ccc(I)cc1.
What is the InChIKey of 1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine?
The InChIKey is USNCMRONKPTQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClINO/c1-2-15(20)10-13-4-3-5-16(18)17(13)21-11-12-6-8-14(19)9-7-12/h3-9,15H,2,10-11,20H2,1H3.
What are the key properties of 1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine?
1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine has a molecular weight of 415.70 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine is sourced from PubChem (CID 115958466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).