N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine

C12H17Cl2NO2 — CID 2581257

IUPACN-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO2/c1-16-7-2-5-15-6-8-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3
InChIKeyZYWZVKZQGSMARN-UHFFFAOYSA-N
MW278.18 g/mol
LogP3.00
Rot. Bonds8

About N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine

N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine (PubChem CID 2581257) has the molecular formula C12H17Cl2NO2 and a molecular weight of 278.18 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine
PubChem CID2581257
Molecular FormulaC12H17Cl2NO2
Molecular Weight278.18 g/mol
Exact Mass277.06
IUPAC NameN-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO2/c1-16-7-2-5-15-6-8-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3
InChIKeyZYWZVKZQGSMARN-UHFFFAOYSA-N
XLogP3.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine
CID 2977619
2-[3-(3,4-dichlorophenoxy)propylamino]ethanol
CID 2581098
2-(3,4-dichlorophenoxy)-N-ethylethanamine
CID 6457952
N-[3-(3,4-dichlorophenoxy)propyl]-2-methylpropan-1-amine
CID 62484864
N-[2-(3-chlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 60684435
3-(4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 60683339
N-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2923315
N-[2-(3,4-dichlorophenoxy)ethyl]-2-methylpropan-1-amine
CID 62484692
N-(2-methoxyethyl)-3-(4-methoxyphenoxy)propan-1-amine
CID 60683313
N-[2-(4-chloro-3-fluorophenoxy)ethyl]butan-1-amine
CID 82727610
N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
CID 67864198
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine
CID 55092971

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine (CID 2581257) is N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine is COCCCNCCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine?
The InChIKey is ZYWZVKZQGSMARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2/c1-16-7-2-5-15-6-8-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine?
N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine has a molecular weight of 278.18 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 2581257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).