N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine

C16H23ClIN — CID 103216098

IUPACN-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)C1CCCCCC1
InChIInChI=1S/C16H23ClIN/c1-2-19-16(12-7-5-3-4-6-8-12)13-9-10-15(18)14(17)11-13/h9-12,16,19H,2-8H2,1H3
InChIKeyJILYSVCEJAWKJP-UHFFFAOYSA-N
MW391.72 g/mol
LogP5.57
Rot. Bonds4

About N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine

N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine (PubChem CID 103216098) has the molecular formula C16H23ClIN and a molecular weight of 391.72 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine
PubChem CID103216098
Molecular FormulaC16H23ClIN
Molecular Weight391.72 g/mol
Exact Mass391.06
IUPAC NameN-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)C1CCCCCC1
InChIInChI=1S/C16H23ClIN/c1-2-19-16(12-7-5-3-4-6-8-12)13-9-10-15(18)14(17)11-13/h9-12,16,19H,2-8H2,1H3
InChIKeyJILYSVCEJAWKJP-UHFFFAOYSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.72
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3-chloro-4-iodophenyl)-cyclopentylmethyl]hydrazine
CID 103217237
N-[cycloheptyl-(3-iodophenyl)methyl]ethanamine
CID 105027846
N-[cycloheptyl-(3,4-dimethylphenyl)methyl]ethanamine
CID 63507724
N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 62587740
N-[cycloheptyl(naphthalen-2-yl)methyl]ethanamine
CID 65399024
N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine
CID 65392424
N-[cycloheptyl-(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62587576
N-[cycloheptyl-(3-methylphenyl)methyl]ethanamine
CID 65399254
N-[(3-bromo-4-fluorophenyl)-cyclohexylmethyl]ethanamine
CID 79747514
N-[cyclohexyl-(2,5-dichlorophenyl)methyl]ethanamine
CID 43492976
N-[(3-chloro-5-methylphenyl)-cyclohexylmethyl]ethanamine
CID 114980853
N-[cyclohexyl-(2,4-dichlorophenyl)methyl]ethanamine
CID 55195117

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine (CID 103216098) is N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine is CCNC(c1ccc(I)c(Cl)c1)C1CCCCCC1.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine?
The InChIKey is JILYSVCEJAWKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClIN/c1-2-19-16(12-7-5-3-4-6-8-12)13-9-10-15(18)14(17)11-13/h9-12,16,19H,2-8H2,1H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine?
N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine has a molecular weight of 391.72 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)-cycloheptylmethyl]ethanamine is sourced from PubChem (CID 103216098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).