3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine

C17H19ClIN — CID 89376982

IUPAC3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine
SMILESCC(CN)C(c1cccc(Cl)c1)c1cccc(CI)c1
InChIInChI=1S/C17H19ClIN/c1-12(11-20)17(15-6-3-7-16(18)9-15)14-5-2-4-13(8-14)10-19/h2-9,12,17H,10-11,20H2,1H3
InChIKeyAFMLLKDAKOPHFN-UHFFFAOYSA-N
MW399.70 g/mol
LogP5.00
Rot. Bonds5

About 3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine

3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine (PubChem CID 89376982) has the molecular formula C17H19ClIN and a molecular weight of 399.70 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine
PubChem CID89376982
Molecular FormulaC17H19ClIN
Molecular Weight399.70 g/mol
Exact Mass399.03
IUPAC Name3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine
SMILESCC(CN)C(c1cccc(Cl)c1)c1cccc(CI)c1
InChIInChI=1S/C17H19ClIN/c1-12(11-20)17(15-6-3-7-16(18)9-15)14-5-2-4-13(8-14)10-19/h2-9,12,17H,10-11,20H2,1H3
InChIKeyAFMLLKDAKOPHFN-UHFFFAOYSA-N
XLogP5.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.70
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-3-fluoro-2-methylpropan-1-amine
CID 105453999
(2R,3S)-3-(3-chlorophenyl)-2-methylbutan-1-ol
CID 165131162
2-methyl-3-(3-propylphenyl)butan-1-amine
CID 116546394
N'-benzyl-N'-[1-(3-chlorophenyl)ethyl]ethane-1,2-diamine
CID 106511328
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-3-phenylpropane-1,2-diamine
CID 62979844
2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine
CID 82078166
[4-(aminomethyl)phenyl]-(3-chlorophenyl)methanol
CID 82026496
2-(3-chlorophenyl)-4-methoxybutan-1-amine
CID 79443641
2-N-[1-(3-chlorophenyl)propyl]propane-1,2-diamine
CID 103387962
3-(3-chlorophenyl)butan-2-ol
CID 66437186
2-N-[1-(3-chlorophenyl)ethyl]-3-methoxy-2-N-methylpropane-1,2-diamine
CID 103226414
1-chloro-3-(1-methoxypropan-2-yl)benzene
CID 170008686

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine?
The IUPAC name of 3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine (CID 89376982) is 3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine is CC(CN)C(c1cccc(Cl)c1)c1cccc(CI)c1.
What is the InChIKey of 3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine?
The InChIKey is AFMLLKDAKOPHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClIN/c1-12(11-20)17(15-6-3-7-16(18)9-15)14-5-2-4-13(8-14)10-19/h2-9,12,17H,10-11,20H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine?
3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine has a molecular weight of 399.70 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-[3-(iodomethyl)phenyl]-2-methylpropan-1-amine is sourced from PubChem (CID 89376982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).