N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine

C12H17Cl2NO — CID 4548089

IUPACN-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H17Cl2NO/c1-2-16-8-4-7-15-9-10-11(13)5-3-6-12(10)14/h3,5-6,15H,2,4,7-9H2,1H3
InChIKeyWGJIHSTVZZDWQY-UHFFFAOYSA-N
MW262.18 g/mol
LogP3.51
Rot. Bonds7

About N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine

N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine (PubChem CID 4548089) has the molecular formula C12H17Cl2NO and a molecular weight of 262.18 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
PubChem CID4548089
Molecular FormulaC12H17Cl2NO
Molecular Weight262.18 g/mol
Exact Mass261.07
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H17Cl2NO/c1-2-16-8-4-7-15-9-10-11(13)5-3-6-12(10)14/h3,5-6,15H,2,4,7-9H2,1H3
InChIKeyWGJIHSTVZZDWQY-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine (CID 4548089) is N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine?
The InChIKey is WGJIHSTVZZDWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO/c1-2-16-8-4-7-15-9-10-11(13)5-3-6-12(10)14/h3,5-6,15H,2,4,7-9H2,1H3.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine?
N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine has a molecular weight of 262.18 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 4548089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).