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

C15H21Cl2NO — CID 76997511

IUPACN-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine
SMILESCC=CCOc1c(Cl)cc(Cl)cc1CNCC(C)C
InChIInChI=1S/C15H21Cl2NO/c1-4-5-6-19-15-12(10-18-9-11(2)3)7-13(16)8-14(15)17/h4-5,7-8,11,18H,6,9-10H2,1-3H3
InChIKeyWBQARDOWYXQEGK-UHFFFAOYSA-N
MW302.25 g/mol
LogP4.69
Rot. Bonds7

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

N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine (PubChem CID 76997511) has the molecular formula C15H21Cl2NO and a molecular weight of 302.25 g/mol. Its IUPAC name is N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine
PubChem CID76997511
Molecular FormulaC15H21Cl2NO
Molecular Weight302.25 g/mol
Exact Mass301.10
IUPAC NameN-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine
SMILESCC=CCOc1c(Cl)cc(Cl)cc1CNCC(C)C
InChIInChI=1S/C15H21Cl2NO/c1-4-5-6-19-15-12(10-18-9-11(2)3)7-13(16)8-14(15)17/h4-5,7-8,11,18H,6,9-10H2,1-3H3
InChIKeyWBQARDOWYXQEGK-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]propan-1-amine
CID 76997604
N-[[3,5-dichloro-2-(ethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 65369623
N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 76983294
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 35697855
5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63058137
3-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]-2-methylpropanamide
CID 63056123
2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
CID 55147794
N-[(3,5-dichloro-2-cyclohexyloxyphenyl)methyl]-2-methylpropan-1-amine
CID 63486026
N-[[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 54939665
3-[4-chloro-2-methoxy-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 104665105
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 17209034
[3,5-dichloro-2-[(E)-3-chloroprop-2-enoxy]phenyl]methanamine
CID 60890014

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine (CID 76997511) is N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine is CC=CCOc1c(Cl)cc(Cl)cc1CNCC(C)C.
What is the InChIKey of N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is WBQARDOWYXQEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-4-5-6-19-15-12(10-18-9-11(2)3)7-13(16)8-14(15)17/h4-5,7-8,11,18H,6,9-10H2,1-3H3.
What are the key properties of N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine?
N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 302.25 g/mol, XLogP of 4.69, 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]-2-methylpropan-1-amine is sourced from PubChem (CID 76997511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).