N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine

C16H16Cl3NO — CID 67864198

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
SMILESCc1ccc(CNCCOc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C16H16Cl3NO/c1-11-2-3-12(8-15(11)18)10-20-6-7-21-13-4-5-14(17)16(19)9-13/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeyZOOLHDVXAKIQPC-UHFFFAOYSA-N
MW344.67 g/mol
LogP5.12
Rot. Bonds6

About N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine

N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine (PubChem CID 67864198) has the molecular formula C16H16Cl3NO and a molecular weight of 344.67 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
PubChem CID67864198
Molecular FormulaC16H16Cl3NO
Molecular Weight344.67 g/mol
Exact Mass343.03
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
SMILESCc1ccc(CNCCOc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C16H16Cl3NO/c1-11-2-3-12(8-15(11)18)10-20-6-7-21-13-4-5-14(17)16(19)9-13/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeyZOOLHDVXAKIQPC-UHFFFAOYSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.67
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 67877433
2-(3,4-dichlorophenoxy)-N-ethylethanamine
CID 6457952
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
N-[2-(3,4-dichlorophenoxy)ethyl]-2-methylpropan-1-amine
CID 62484692
N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 2581257
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 106817046
2-[(3-chloro-4-methylphenyl)methylamino]ethyl carbamate
CID 106817060
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
CID 106833860
3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 90971388
N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine
CID 2977619

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine (CID 67864198) is N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine is Cc1ccc(CNCCOc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine?
The InChIKey is ZOOLHDVXAKIQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO/c1-11-2-3-12(8-15(11)18)10-20-6-7-21-13-4-5-14(17)16(19)9-13/h2-5,8-9,20H,6-7,10H2,1H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine?
N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine has a molecular weight of 344.67 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine is sourced from PubChem (CID 67864198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).