N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine

C14H20ClNO2 — CID 115634821

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESCOc1cccc(Cl)c1CNCCC1CCCO1
InChIInChI=1S/C14H20ClNO2/c1-17-14-6-2-5-13(15)12(14)10-16-8-7-11-4-3-9-18-11/h2,5-6,11,16H,3-4,7-10H2,1H3
InChIKeyXECODRFNORWFNZ-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.01
Rot. Bonds6

About N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine

N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine (PubChem CID 115634821) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine
PubChem CID115634821
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESCOc1cccc(Cl)c1CNCCC1CCCO1
InChIInChI=1S/C14H20ClNO2/c1-17-14-6-2-5-13(15)12(14)10-16-8-7-11-4-3-9-18-11/h2,5-6,11,16H,3-4,7-10H2,1H3
InChIKeyXECODRFNORWFNZ-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.01
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

2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 113222754
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 104589883
2-chloro-6-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 112554056
N-[(2-chloro-6-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 115634762
N-[2-[(2-chloro-6-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115634738
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992776
N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51995475
1-(2,6-dimethoxyphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 104993546
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methylcyclopentan-1-amine
CID 104815987
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929
N-[(2-chloro-6-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 834224
1-(2-chloro-6-methoxyphenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735799

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine (CID 115634821) is N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine is COc1cccc(Cl)c1CNCCC1CCCO1.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The InChIKey is XECODRFNORWFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-17-14-6-2-5-13(15)12(14)10-16-8-7-11-4-3-9-18-11/h2,5-6,11,16H,3-4,7-10H2,1H3.
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine?
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine has a molecular weight of 269.77 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 115634821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).