2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine

C16H16Cl3NO — CID 70538423

IUPAC2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine
SMILESCNC(c1ccc(OCc2ccccc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H16Cl3NO/c1-20-15(16(17,18)19)13-7-9-14(10-8-13)21-11-12-5-3-2-4-6-12/h2-10,15,20H,11H2,1H3
InChIKeyGILSPCPRNLUNHB-UHFFFAOYSA-N
MW344.67 g/mol
LogP4.90
Rot. Bonds5

About 2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine

2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine (PubChem CID 70538423) has the molecular formula C16H16Cl3NO and a molecular weight of 344.67 g/mol. Its IUPAC name is 2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine.

Molecular Properties

Compound Name2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine
PubChem CID70538423
Molecular FormulaC16H16Cl3NO
Molecular Weight344.67 g/mol
Exact Mass343.03
IUPAC Name2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine
SMILESCNC(c1ccc(OCc2ccccc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H16Cl3NO/c1-20-15(16(17,18)19)13-7-9-14(10-8-13)21-11-12-5-3-2-4-6-12/h2-10,15,20H,11H2,1H3
InChIKeyGILSPCPRNLUNHB-UHFFFAOYSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.67
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-1-(4-phenylmethoxyphenyl)ethanamine
CID 56614966
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441
N-methoxy-1-(4-phenylmethoxyphenyl)ethanamine
CID 82707269
1-(4,4-dimethylpentan-2-yl)-4-phenylmethoxybenzene
CID 23566423
N-methyl-4-phenylmethoxyaniline;hydrochloride
CID 75481675
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
(1S,2R)-2-(2-phenylethylamino)-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 69303183
2-methoxy-1-(4-phenylmethoxyphenyl)ethanol
CID 13050554
N-methyl-2-[4-(phenoxymethyl)phenyl]propan-1-amine
CID 105350614

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine?
The IUPAC name of 2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine (CID 70538423) is 2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine.
What is the SMILES notation for 2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine?
The canonical SMILES for 2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine is CNC(c1ccc(OCc2ccccc2)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine?
The InChIKey is GILSPCPRNLUNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO/c1-20-15(16(17,18)19)13-7-9-14(10-8-13)21-11-12-5-3-2-4-6-12/h2-10,15,20H,11H2,1H3.
What are the key properties of 2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine?
2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine has a molecular weight of 344.67 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-methyl-1-(4-phenylmethoxyphenyl)ethanamine is sourced from PubChem (CID 70538423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).