[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine

C13H20ClNO2 — CID 112586997

IUPAC[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
SMILESCC(C)(C)OCCOc1ccc(Cl)cc1CN
InChIInChI=1S/C13H20ClNO2/c1-13(2,3)17-7-6-16-12-5-4-11(14)8-10(12)9-15/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyNXLQICFSYKKOSO-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.99
Rot. Bonds5

About [5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine

[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine (PubChem CID 112586997) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is [5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
PubChem CID112586997
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
SMILESCC(C)(C)OCCOc1ccc(Cl)cc1CN
InChIInChI=1S/C13H20ClNO2/c1-13(2,3)17-7-6-16-12-5-4-11(14)8-10(12)9-15/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyNXLQICFSYKKOSO-UHFFFAOYSA-N
XLogP2.99
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.99
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

[5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine
CID 22684932
[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20994270
[5-chloro-2-(2-naphthalen-2-yloxyethoxy)phenyl]methanamine
CID 22687111
[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-pyridinyl]methanamine
CID 112589639
1-[2-(aminomethyl)-4-chlorophenoxy]-2-phenylpropan-2-ol
CID 62374138
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587104
[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112587988
[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine
CID 66046375
2-[5-chloro-2-(2-ethoxyethoxy)phenyl]ethanamine
CID 60906110
2-chloro-4-ethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzene
CID 138473747
2-(bromomethyl)-4-chloro-1-(2-methoxyethoxy)benzene
CID 43142012
[4-chloro-2-(2-propoxyethoxy)phenyl]methanamine
CID 63686142

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine?
The IUPAC name of [5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine (CID 112586997) is [5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine.
What is the SMILES notation for [5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine?
The canonical SMILES for [5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine is CC(C)(C)OCCOc1ccc(Cl)cc1CN.
What is the InChIKey of [5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine?
The InChIKey is NXLQICFSYKKOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-13(2,3)17-7-6-16-12-5-4-11(14)8-10(12)9-15/h4-5,8H,6-7,9,15H2,1-3H3.
What are the key properties of [5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine?
[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine has a molecular weight of 257.76 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine is sourced from PubChem (CID 112586997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).