1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine

C16H27ClN2O2 — CID 60907302

IUPAC1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine
SMILESCCN(CC)CCOc1c(Cl)cc(CC(C)N)cc1OC
InChIInChI=1S/C16H27ClN2O2/c1-5-19(6-2)7-8-21-16-14(17)10-13(9-12(3)18)11-15(16)20-4/h10-12H,5-9,18H2,1-4H3
InChIKeyXOKGUCJFBKWLTD-UHFFFAOYSA-N
MW314.86 g/mol
LogP2.96
Rot. Bonds9

About 1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine

1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine (PubChem CID 60907302) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine
PubChem CID60907302
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine
SMILESCCN(CC)CCOc1c(Cl)cc(CC(C)N)cc1OC
InChIInChI=1S/C16H27ClN2O2/c1-5-19(6-2)7-8-21-16-14(17)10-13(9-12(3)18)11-15(16)20-4/h10-12H,5-9,18H2,1-4H3
InChIKeyXOKGUCJFBKWLTD-UHFFFAOYSA-N
XLogP2.96
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877
1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine
CID 60906618
4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 54930832
1-[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]propan-2-amine
CID 60907775
1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine
CID 54930700
1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]propan-2-amine
CID 65364643
4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 60907678
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N,N-diethylethanamine
CID 43622229
2-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 60908054
1-(3-chloro-5-ethyl-4-methoxyphenyl)propan-2-amine;hydrochloride
CID 170894010
1-[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]propan-2-amine
CID 62103493

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine (CID 60907302) is 1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine is CCN(CC)CCOc1c(Cl)cc(CC(C)N)cc1OC.
What is the InChIKey of 1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine?
The InChIKey is XOKGUCJFBKWLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2/c1-5-19(6-2)7-8-21-16-14(17)10-13(9-12(3)18)11-15(16)20-4/h10-12H,5-9,18H2,1-4H3.
What are the key properties of 1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine?
1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine has a molecular weight of 314.86 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine is sourced from PubChem (CID 60907302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).