5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine

C12H17Cl3N2O — CID 103387083

IUPAC5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine
SMILESCOCC(CCCN)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H17Cl3N2O/c1-18-7-8(3-2-4-16)17-12-6-10(14)9(13)5-11(12)15/h5-6,8,17H,2-4,7,16H2,1H3
InChIKeyXNIMHCSTFLYVLN-UHFFFAOYSA-N
MW311.64 g/mol
LogP3.81
Rot. Bonds7

About 5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine

5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine (PubChem CID 103387083) has the molecular formula C12H17Cl3N2O and a molecular weight of 311.64 g/mol. Its IUPAC name is 5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine.

Molecular Properties

Compound Name5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine
PubChem CID103387083
Molecular FormulaC12H17Cl3N2O
Molecular Weight311.64 g/mol
Exact Mass310.04
IUPAC Name5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine
SMILESCOCC(CCCN)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H17Cl3N2O/c1-18-7-8(3-2-4-16)17-12-6-10(14)9(13)5-11(12)15/h5-6,8,17H,2-4,7,16H2,1H3
InChIKeyXNIMHCSTFLYVLN-UHFFFAOYSA-N
XLogP3.81
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-chloro-5-methoxyphenyl)-5-methoxypentane-1,4-diamine
CID 103389616
4-N-(4-bromo-2-chlorophenyl)-5-methoxypentane-1,4-diamine
CID 103387782
4-N-(5-chloro-2-methoxyphenyl)-5-methoxypentane-1,4-diamine
CID 103387175
3-[(5-amino-1-methoxypentan-2-yl)amino]-4-chloro-N,N-dimethylbenzamide
CID 103388830
methyl 2-[(5-amino-1-methoxypentan-2-yl)amino]-4-chlorobenzoate
CID 103388068
5-methoxy-4-N-(2-methoxy-4-methylphenyl)pentane-1,4-diamine
CID 103389291
4-N-(4-fluoro-2-methylphenyl)-5-methoxypentane-1,4-diamine
CID 103387298
5-[(5-amino-1-methoxypentan-2-yl)amino]-2-chlorobenzamide
CID 103388414
5-methoxy-4-N-naphthalen-1-ylpentane-1,4-diamine
CID 103387010
N-[3-[(5-amino-1-methoxypentan-2-yl)amino]-4-fluorophenyl]acetamide
CID 103387932
4-N-(4-fluorophenyl)-5-methoxypentane-1,4-diamine
CID 103387248
5-methoxy-4-N-[2-(2-methoxyethoxy)-4-methylphenyl]pentane-1,4-diamine
CID 103389254

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine?
The IUPAC name of 5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine (CID 103387083) is 5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine.
What is the SMILES notation for 5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine?
The canonical SMILES for 5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine is COCC(CCCN)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine?
The InChIKey is XNIMHCSTFLYVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl3N2O/c1-18-7-8(3-2-4-16)17-12-6-10(14)9(13)5-11(12)15/h5-6,8,17H,2-4,7,16H2,1H3.
What are the key properties of 5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine?
5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine has a molecular weight of 311.64 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine is sourced from PubChem (CID 103387083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).