N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine

C15H19ClIN — CID 103220292

IUPACN-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H19ClIN/c1-2-9-18-15(11-5-3-4-6-11)12-7-8-14(17)13(16)10-12/h5,7-8,10,15,18H,2-4,6,9H2,1H3
InChIKeyYQKGLZQKZPMQEH-UHFFFAOYSA-N
MW375.68 g/mol
LogP5.10
Rot. Bonds5

About N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine

N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine (PubChem CID 103220292) has the molecular formula C15H19ClIN and a molecular weight of 375.68 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
PubChem CID103220292
Molecular FormulaC15H19ClIN
Molecular Weight375.68 g/mol
Exact Mass375.03
IUPAC NameN-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H19ClIN/c1-2-9-18-15(11-5-3-4-6-11)12-7-8-14(17)13(16)10-12/h5,7-8,10,15,18H,2-4,6,9H2,1H3
InChIKeyYQKGLZQKZPMQEH-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.68
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656144
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 107998718
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 81471927
N-[cyclopenten-1-yl(2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine
CID 62200506
N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 103214844
3-[cyclohexen-1-yl(propylamino)methyl]-N,N-dimethylaniline
CID 106657376
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 62079043
N-[cyclohexen-1-yl(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 63733717
1-(3-chloro-4-iodophenyl)-N-propylpropan-1-amine
CID 103214498

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine (CID 103220292) is N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine is CCCNC(C1=CCCC1)c1ccc(I)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
The InChIKey is YQKGLZQKZPMQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClIN/c1-2-9-18-15(11-5-3-4-6-11)12-7-8-14(17)13(16)10-12/h5,7-8,10,15,18H,2-4,6,9H2,1H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine has a molecular weight of 375.68 g/mol, XLogP of 5.10, 5 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)-(cyclopenten-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 103220292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).