2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline

C17H18Cl3NO — CID 54797603

IUPAC2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
SMILESCC(C)COc1cccc(CNc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C17H18Cl3NO/c1-11(2)10-22-13-5-3-4-12(6-13)9-21-17-8-15(19)14(18)7-16(17)20/h3-8,11,21H,9-10H2,1-2H3
InChIKeyPMVPBGVCVBOIAM-UHFFFAOYSA-N
MW358.70 g/mol
LogP6.29
Rot. Bonds6

About 2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline

2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline (PubChem CID 54797603) has the molecular formula C17H18Cl3NO and a molecular weight of 358.70 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
PubChem CID54797603
Molecular FormulaC17H18Cl3NO
Molecular Weight358.70 g/mol
Exact Mass357.05
IUPAC Name2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
SMILESCC(C)COc1cccc(CNc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C17H18Cl3NO/c1-11(2)10-22-13-5-3-4-12(6-13)9-21-17-8-15(19)14(18)7-16(17)20/h3-8,11,21H,9-10H2,1-2H3
InChIKeyPMVPBGVCVBOIAM-UHFFFAOYSA-N
XLogP6.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.70
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline
CID 29266547
2,5-dimethyl-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39384043
2,5-dimethoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 54796992
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800021
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801331
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54800051
N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 54800055
5-chloro-6-[[3-(2-methylpropoxy)phenyl]methylamino]pyridine-3-carboxamide
CID 133272654
4-[[3-(2-methylpropoxy)phenyl]methylamino]pyridine-3-carboxamide
CID 133468564
N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 54800030

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline (CID 54797603) is 2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline is CC(C)COc1cccc(CNc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline?
The InChIKey is PMVPBGVCVBOIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3NO/c1-11(2)10-22-13-5-3-4-12(6-13)9-21-17-8-15(19)14(18)7-16(17)20/h3-8,11,21H,9-10H2,1-2H3.
What are the key properties of 2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline?
2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline has a molecular weight of 358.70 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54797603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).