N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride

C16H26Cl3NO — CID 17157748

IUPACN-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1cc(Cl)c(OCC)c(Cl)c1.Cl
InChIInChI=1S/C16H25Cl2NO.ClH/c1-3-5-6-7-8-9-19-12-13-10-14(17)16(20-4-2)15(18)11-13;/h10-11,19H,3-9,12H2,1-2H3;1H
InChIKeyBCXGFILPYRHINH-UHFFFAOYSA-N
MW354.75 g/mol
LogP5.87
Rot. Bonds10

About N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride

N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride (PubChem CID 17157748) has the molecular formula C16H26Cl3NO and a molecular weight of 354.75 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride
PubChem CID17157748
Molecular FormulaC16H26Cl3NO
Molecular Weight354.75 g/mol
Exact Mass353.11
IUPAC NameN-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1cc(Cl)c(OCC)c(Cl)c1.Cl
InChIInChI=1S/C16H25Cl2NO.ClH/c1-3-5-6-7-8-9-19-12-13-10-14(17)16(20-4-2)15(18)11-13;/h10-11,19H,3-9,12H2,1-2H3;1H
InChIKeyBCXGFILPYRHINH-UHFFFAOYSA-N
XLogP5.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.75
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-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

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17055466
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine
CID 4717568
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 4716925
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17159636
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
CID 17214660
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
CID 29223105
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214206

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
The IUPAC name of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride (CID 17157748) is N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
The canonical SMILES for N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride is CCCCCCCNCc1cc(Cl)c(OCC)c(Cl)c1.Cl.
What is the InChIKey of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
The InChIKey is BCXGFILPYRHINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2NO.ClH/c1-3-5-6-7-8-9-19-12-13-10-14(17)16(20-4-2)15(18)11-13;/h10-11,19H,3-9,12H2,1-2H3;1H.
What are the key properties of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride has a molecular weight of 354.75 g/mol, XLogP of 5.87, 10 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]heptan-1-amine;hydrochloride is sourced from PubChem (CID 17157748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).