N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine

C14H19Cl2NO — CID 76997604

IUPACN-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine
SMILESCC=CCOc1c(Cl)cc(Cl)cc1CNCCC
InChIInChI=1S/C14H19Cl2NO/c1-3-5-7-18-14-11(10-17-6-4-2)8-12(15)9-13(14)16/h3,5,8-9,17H,4,6-7,10H2,1-2H3
InChIKeyBMWZEAGEXWRXOG-UHFFFAOYSA-N
MW288.22 g/mol
LogP4.45
Rot. Bonds7

About N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine

N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine (PubChem CID 76997604) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine
PubChem CID76997604
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC NameN-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine
SMILESCC=CCOc1c(Cl)cc(Cl)cc1CNCCC
InChIInChI=1S/C14H19Cl2NO/c1-3-5-7-18-14-11(10-17-6-4-2)8-12(15)9-13(14)16/h3,5,8-9,17H,4,6-7,10H2,1-2H3
InChIKeyBMWZEAGEXWRXOG-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine
CID 76997511
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
N-[[3,5-dichloro-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449939
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 35697832
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine
CID 4717568
N-[[3,5-dichloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 63499013
2-[2,4-dichloro-6-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 43515791
N-[(3,5-dichloro-2-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 29241701
N-(cyanomethyl)-2-[2,4-dichloro-6-(propylaminomethyl)phenoxy]acetamide
CID 60888684
N-[[3,5-dichloro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
CID 82865368
3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207804
2-(4-chlorophenyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17208622

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine (CID 76997604) is N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine is CC=CCOc1c(Cl)cc(Cl)cc1CNCCC.
What is the InChIKey of N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine?
The InChIKey is BMWZEAGEXWRXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-3-5-7-18-14-11(10-17-6-4-2)8-12(15)9-13(14)16/h3,5,8-9,17H,4,6-7,10H2,1-2H3.
What are the key properties of N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine?
N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine has a molecular weight of 288.22 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 76997604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).