1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine

C12H17Cl2NO2 — CID 65364695

IUPAC1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)cc(Cl)c1OCOC
InChIInChI=1S/C12H17Cl2NO2/c1-3-10(15)5-8-4-9(13)6-11(14)12(8)17-7-16-2/h4,6,10H,3,5,7,15H2,1-2H3
InChIKeyNBLORWPLJCNMIP-UHFFFAOYSA-N
MW278.18 g/mol
LogP3.26
Rot. Bonds6

About 1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine

1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine (PubChem CID 65364695) has the molecular formula C12H17Cl2NO2 and a molecular weight of 278.18 g/mol. Its IUPAC name is 1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine
PubChem CID65364695
Molecular FormulaC12H17Cl2NO2
Molecular Weight278.18 g/mol
Exact Mass277.06
IUPAC Name1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)cc(Cl)c1OCOC
InChIInChI=1S/C12H17Cl2NO2/c1-3-10(15)5-8-4-9(13)6-11(14)12(8)17-7-16-2/h4,6,10H,3,5,7,15H2,1-2H3
InChIKeyNBLORWPLJCNMIP-UHFFFAOYSA-N
XLogP3.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-dichloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 60907800
4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile
CID 54929145
2-[2-(2-aminobutyl)-4,6-dichlorophenoxy]-N-propan-2-ylacetamide
CID 60907916
1-[5-chloro-3-methoxy-2-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 104667097
1-[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667098
2,6-bis(2-aminobutyl)-4-chlorophenol
CID 170888954
1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine
CID 114526354
1-[5-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667102
1-[3-chloro-4-(methoxymethoxy)phenyl]butan-2-amine
CID 65364855
6-(3,5-dichloro-2-propoxyphenyl)hexan-3-amine
CID 83941333
1-[3-chloro-2-ethoxy-5-(ethoxymethyl)phenyl]butan-2-amine;hydrochloride
CID 170890050
1-[5-chloro-3-methoxy-2-(1,3-thiazol-2-ylmethoxy)phenyl]butan-2-amine
CID 104667100

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine (CID 65364695) is 1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine is CCC(N)Cc1cc(Cl)cc(Cl)c1OCOC.
What is the InChIKey of 1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine?
The InChIKey is NBLORWPLJCNMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2/c1-3-10(15)5-8-4-9(13)6-11(14)12(8)17-7-16-2/h4,6,10H,3,5,7,15H2,1-2H3.
What are the key properties of 1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine?
1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine has a molecular weight of 278.18 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 65364695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).