N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride

C12H18Cl3NO — CID 17156809

IUPACN-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride
SMILESCCOc1c(Cl)cc(CNC(C)C)cc1Cl.Cl
InChIInChI=1S/C12H17Cl2NO.ClH/c1-4-16-12-10(13)5-9(6-11(12)14)7-15-8(2)3;/h5-6,8,15H,4,7H2,1-3H3;1H
InChIKeyFCGGAAFNEJHUGL-UHFFFAOYSA-N
MW298.64 g/mol
LogP4.31
Rot. Bonds5

About N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride

N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride (PubChem CID 17156809) has the molecular formula C12H18Cl3NO and a molecular weight of 298.64 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride
PubChem CID17156809
Molecular FormulaC12H18Cl3NO
Molecular Weight298.64 g/mol
Exact Mass297.05
IUPAC NameN-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride
SMILESCCOc1c(Cl)cc(CNC(C)C)cc1Cl.Cl
InChIInChI=1S/C12H17Cl2NO.ClH/c1-4-16-12-10(13)5-9(6-11(12)14)7-15-8(2)3;/h5-6,8,15H,4,7H2,1-3H3;1H
InChIKeyFCGGAAFNEJHUGL-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.64
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid
CID 66527925
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 17155612
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157748
N-[[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43276583
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17159636
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156731
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 17158474
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
CID 17213427

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride?
The IUPAC name of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride (CID 17156809) is N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride?
The canonical SMILES for N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride is CCOc1c(Cl)cc(CNC(C)C)cc1Cl.Cl.
What is the InChIKey of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride?
The InChIKey is FCGGAAFNEJHUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO.ClH/c1-4-16-12-10(13)5-9(6-11(12)14)7-15-8(2)3;/h5-6,8,15H,4,7H2,1-3H3;1H.
What are the key properties of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride?
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride has a molecular weight of 298.64 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 17156809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).