3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine

C14H22ClNO2 — CID 114171234

IUPAC3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
SMILESCOc1ccc(C)cc1CNCCCOCCCl
InChIInChI=1S/C14H22ClNO2/c1-12-4-5-14(17-2)13(10-12)11-16-7-3-8-18-9-6-15/h4-5,10,16H,3,6-9,11H2,1-2H3
InChIKeyYZPFUNOTDCJPIS-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.74
Rot. Bonds9

About 3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine

3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine (PubChem CID 114171234) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
PubChem CID114171234
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
SMILESCOc1ccc(C)cc1CNCCCOCCCl
InChIInChI=1S/C14H22ClNO2/c1-12-4-5-14(17-2)13(10-12)11-16-7-3-8-18-9-6-15/h4-5,10,16H,3,6-9,11H2,1-2H3
InChIKeyYZPFUNOTDCJPIS-UHFFFAOYSA-N
XLogP2.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 43406573
N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
CID 60894902
N-[(2-methoxy-5-methylphenyl)methyl]-4-methylpentan-1-amine
CID 60744416
5-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-2,2-dimethylpentan-1-amine
CID 114148941
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
N-[(2-methoxy-5-methylphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588261
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60663713
N-[(2-methoxy-5-methylphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 46823346
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
N-[[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]methyl]propan-1-amine
CID 103177793
N-[(2-methoxy-5-methylphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43406710

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine (CID 114171234) is 3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine is COc1ccc(C)cc1CNCCCOCCCl.
What is the InChIKey of 3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine?
The InChIKey is YZPFUNOTDCJPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-12-4-5-14(17-2)13(10-12)11-16-7-3-8-18-9-6-15/h4-5,10,16H,3,6-9,11H2,1-2H3.
What are the key properties of 3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine?
3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine has a molecular weight of 271.79 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 114171234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).