N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine

C12H17Cl2NO — CID 4719417

IUPACN-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO/c1-2-16-7-3-6-15-9-10-4-5-11(13)12(14)8-10/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyVIRWJKJNIZKIDA-UHFFFAOYSA-N
MW262.18 g/mol
LogP3.51
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine

N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine (PubChem CID 4719417) has the molecular formula C12H17Cl2NO and a molecular weight of 262.18 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
PubChem CID4719417
Molecular FormulaC12H17Cl2NO
Molecular Weight262.18 g/mol
Exact Mass261.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO/c1-2-16-7-3-6-15-9-10-4-5-11(13)12(14)8-10/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyVIRWJKJNIZKIDA-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4719413
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66532143
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215667
N-[(3-chlorophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17293862
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 106817046
N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine
CID 115584497
3-ethoxy-N-[(4-methylphenyl)methyl]propan-1-amine
CID 4716360
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717
N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 102615423
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine (CID 4719417) is N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine?
The InChIKey is VIRWJKJNIZKIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO/c1-2-16-7-3-6-15-9-10-4-5-11(13)12(14)8-10/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine?
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine has a molecular weight of 262.18 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 4719417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).