N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride

C13H21Cl2NO2 — CID 17156731

IUPACN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
SMILESCCOc1c(CNC(C)C)cc(Cl)cc1OC.Cl
InChIInChI=1S/C13H20ClNO2.ClH/c1-5-17-13-10(8-15-9(2)3)6-11(14)7-12(13)16-4;/h6-7,9,15H,5,8H2,1-4H3;1H
InChIKeyXJAQDUAKGLURPE-UHFFFAOYSA-N
MW294.22 g/mol
LogP3.67
Rot. Bonds6

About N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride

N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride (PubChem CID 17156731) has the molecular formula C13H21Cl2NO2 and a molecular weight of 294.22 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
PubChem CID17156731
Molecular FormulaC13H21Cl2NO2
Molecular Weight294.22 g/mol
Exact Mass293.09
IUPAC NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
SMILESCCOc1c(CNC(C)C)cc(Cl)cc1OC.Cl
InChIInChI=1S/C13H20ClNO2.ClH/c1-5-17-13-10(8-15-9(2)3)6-11(14)7-12(13)16-4;/h6-7,9,15H,5,8H2,1-4H3;1H
InChIKeyXJAQDUAKGLURPE-UHFFFAOYSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]propan-2-amine
CID 104664891
N-[[5-chloro-3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 104664908
N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine
CID 104664905
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471775
2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 104664877
2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]-N-ethylacetamide
CID 104664912
5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 104664930
2-[2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
CID 104664875
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208325
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
CID 17157729
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
CID 17213427
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
CID 90485938

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride?
The IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride (CID 17156731) is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride?
The canonical SMILES for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride is CCOc1c(CNC(C)C)cc(Cl)cc1OC.Cl.
What is the InChIKey of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride?
The InChIKey is XJAQDUAKGLURPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2.ClH/c1-5-17-13-10(8-15-9(2)3)6-11(14)7-12(13)16-4;/h6-7,9,15H,5,8H2,1-4H3;1H.
What are the key properties of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride?
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride has a molecular weight of 294.22 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 17156731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).