N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine

C15H21Cl2NO2 — CID 62459378

IUPACN-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCC(COc2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C15H21Cl2NO2/c1-2-7-18-9-12-4-5-13(20-12)10-19-15-6-3-11(16)8-14(15)17/h3,6,8,12-13,18H,2,4-5,7,9-10H2,1H3
InChIKeyIBMSQOXWDPVLIE-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.92
Rot. Bonds7

About N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine

N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine (PubChem CID 62459378) has the molecular formula C15H21Cl2NO2 and a molecular weight of 318.24 g/mol. Its IUPAC name is N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine
PubChem CID62459378
Molecular FormulaC15H21Cl2NO2
Molecular Weight318.24 g/mol
Exact Mass317.09
IUPAC NameN-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCC(COc2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C15H21Cl2NO2/c1-2-7-18-9-12-4-5-13(20-12)10-19-15-6-3-11(16)8-14(15)17/h3,6,8,12-13,18H,2,4-5,7,9-10H2,1H3
InChIKeyIBMSQOXWDPVLIE-UHFFFAOYSA-N
XLogP3.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 62459550
N-[[5-[(2-methoxyphenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine
CID 62458867
N-[[5-[(2-bromo-4-chlorophenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 62460153
N-[[5-[(2-chloro-5-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 62486419
N-[[5-(butoxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 62450434
2-butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]ethanamine
CID 62571535
N-[[2-[(5-chloro-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81017307
N-[[5-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine
CID 62453470
N-[[2-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283282
2-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119644105
N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 103132827
N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81034269

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine (CID 62459378) is N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine is CCCNCC1CCC(COc2ccc(Cl)cc2Cl)O1.
What is the InChIKey of N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine?
The InChIKey is IBMSQOXWDPVLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2/c1-2-7-18-9-12-4-5-13(20-12)10-19-15-6-3-11(16)8-14(15)17/h3,6,8,12-13,18H,2,4-5,7,9-10H2,1H3.
What are the key properties of N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine?
N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine has a molecular weight of 318.24 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62459378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).