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

C14H17Cl2NO — CID 55057886

IUPACN-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine
SMILESCC#CCOc1c(Cl)cc(Cl)cc1CNC(C)C
InChIInChI=1S/C14H17Cl2NO/c1-4-5-6-18-14-11(9-17-10(2)3)7-12(15)8-13(14)16/h7-8,10,17H,6,9H2,1-3H3
InChIKeyOAQCDBVHUPZNHK-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.89
Rot. Bonds5

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

N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine (PubChem CID 55057886) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine
PubChem CID55057886
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC NameN-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine
SMILESCC#CCOc1c(Cl)cc(Cl)cc1CNC(C)C
InChIInChI=1S/C14H17Cl2NO/c1-4-5-6-18-14-11(9-17-10(2)3)7-12(15)8-13(14)16/h7-8,10,17H,6,9H2,1-3H3
InChIKeyOAQCDBVHUPZNHK-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine
CID 62310320
1-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 60889829
N-[(3,5-dichloro-2-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 43515840
N-[[3,5-dichloro-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 60887324
N-[[3,5-dichloro-2-(cyclopentylmethoxy)phenyl]methyl]propan-2-amine
CID 63499376
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156494
N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine
CID 115513158
3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63902462
N-[(3,5-dichloro-2-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107890855
N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine
CID 63499377
N-[[3,5-dichloro-2-(oxolan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43515830
N-[[3,5-dichloro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115978897

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine?
The IUPAC name of N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine (CID 55057886) is N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine is CC#CCOc1c(Cl)cc(Cl)cc1CNC(C)C.
What is the InChIKey of N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine?
The InChIKey is OAQCDBVHUPZNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-4-5-6-18-14-11(9-17-10(2)3)7-12(15)8-13(14)16/h7-8,10,17H,6,9H2,1-3H3.
What are the key properties of N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine?
N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine has a molecular weight of 286.20 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 55057886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).