N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine

C18H21ClIN — CID 115863998

IUPACN-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(I)cc1)c1cc(Cl)ccc1C
InChIInChI=1S/C18H21ClIN/c1-3-10-21-18(11-14-5-8-16(20)9-6-14)17-12-15(19)7-4-13(17)2/h4-9,12,18,21H,3,10-11H2,1-2H3
InChIKeySHZSMJMONBJQMD-UHFFFAOYSA-N
MW413.73 g/mol
LogP5.54
Rot. Bonds6

About N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine

N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine (PubChem CID 115863998) has the molecular formula C18H21ClIN and a molecular weight of 413.73 g/mol. Its IUPAC name is N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
PubChem CID115863998
Molecular FormulaC18H21ClIN
Molecular Weight413.73 g/mol
Exact Mass413.04
IUPAC NameN-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(I)cc1)c1cc(Cl)ccc1C
InChIInChI=1S/C18H21ClIN/c1-3-10-21-18(11-14-5-8-16(20)9-6-14)17-12-15(19)7-4-13(17)2/h4-9,12,18,21H,3,10-11H2,1-2H3
InChIKeySHZSMJMONBJQMD-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-N-ethylethanamine
CID 82883080
N-[1-(5-chloro-2-fluorophenyl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 63527400
N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 65478104
N-[1-(2,5-dichlorophenyl)-2-pyridin-4-ylethyl]propan-1-amine
CID 62791433
1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine
CID 114977026
N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864405
N-[2-(4-bromothiophen-2-yl)-1-(5-chloro-2-methylphenyl)ethyl]propan-1-amine
CID 115847603
N-[1-(4-iodophenyl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 63527594
1-(5-chloro-2-methylphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028577
2-(4-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)-N-ethylethanamine
CID 107891773
N-[2-(3,4-dimethylphenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 63527278
N-[2-(4-chlorophenyl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine
CID 63412651

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine (CID 115863998) is N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(I)cc1)c1cc(Cl)ccc1C.
What is the InChIKey of N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The InChIKey is SHZSMJMONBJQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClIN/c1-3-10-21-18(11-14-5-8-16(20)9-6-14)17-12-15(19)7-4-13(17)2/h4-9,12,18,21H,3,10-11H2,1-2H3.
What are the key properties of N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine has a molecular weight of 413.73 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115863998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).