N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine

C14H18ClNO2 — CID 112610592

IUPACN-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine
SMILESCC#CCOc1c(Cl)cccc1CNCCOC
InChIInChI=1S/C14H18ClNO2/c1-3-4-9-18-14-12(6-5-7-13(14)15)11-16-8-10-17-2/h5-7,16H,8-11H2,1-2H3
InChIKeyIQLFTCKVZZENKU-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.48
Rot. Bonds7

About N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine

N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine (PubChem CID 112610592) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine
PubChem CID112610592
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC NameN-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine
SMILESCC#CCOc1c(Cl)cccc1CNCCOC
InChIInChI=1S/C14H18ClNO2/c1-3-4-9-18-14-12(6-5-7-13(14)15)11-16-8-10-17-2/h5-7,16H,8-11H2,1-2H3
InChIKeyIQLFTCKVZZENKU-UHFFFAOYSA-N
XLogP2.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine
CID 112609473
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 112610606
N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 63059055
N-[(3-chloro-2-methoxyphenyl)methyl]-2-methoxyethanamine
CID 112610577
N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954964
methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954905
2-but-2-ynoxy-1,3-dichlorobenzene
CID 130635174
N-[[3-chloro-2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954879
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-ethylacetamide
CID 115954882
N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954891
2-methoxy-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 63058112
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 115954939

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine (CID 112610592) is N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine is CC#CCOc1c(Cl)cccc1CNCCOC.
What is the InChIKey of N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine?
The InChIKey is IQLFTCKVZZENKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-3-4-9-18-14-12(6-5-7-13(14)15)11-16-8-10-17-2/h5-7,16H,8-11H2,1-2H3.
What are the key properties of N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine?
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine has a molecular weight of 267.76 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 112610592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).