2-[(3-chlorophenoxy)methyl]butan-1-amine

C11H16ClNO — CID 117241903

IUPAC2-[(3-chlorophenoxy)methyl]butan-1-amine
SMILESCCC(CN)COc1cccc(Cl)c1
InChIInChI=1S/C11H16ClNO/c1-2-9(7-13)8-14-11-5-3-4-10(12)6-11/h3-6,9H,2,7-8,13H2,1H3
InChIKeyWZAIRSHJYZRZGB-UHFFFAOYSA-N
MW213.71 g/mol
LogP2.70
Rot. Bonds5

About 2-[(3-chlorophenoxy)methyl]butan-1-amine

2-[(3-chlorophenoxy)methyl]butan-1-amine (PubChem CID 117241903) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]butan-1-amine.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]butan-1-amine
PubChem CID117241903
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name2-[(3-chlorophenoxy)methyl]butan-1-amine
SMILESCCC(CN)COc1cccc(Cl)c1
InChIInChI=1S/C11H16ClNO/c1-2-9(7-13)8-14-11-5-3-4-10(12)6-11/h3-6,9H,2,7-8,13H2,1H3
InChIKeyWZAIRSHJYZRZGB-UHFFFAOYSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenoxy)-2-ethoxypropan-1-amine
CID 63069680
3-(3-chlorophenoxy)propane-1,2-diamine
CID 70391291
1-chloro-3-(2-methylbutoxy)benzene
CID 64764370
1,3-bis(2-ethylbutoxy)benzene
CID 118415236
1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
1-chloro-3-(2-phenylbutoxy)benzene
CID 70672799
1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262539
1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
CID 105145912
2-[3-(2-ethylbutoxy)phenyl]ethanamine
CID 82922399
1-(3-chlorophenoxy)pentan-2-ol
CID 105083098
1-(3-chlorophenoxy)-N-methylpropan-2-amine
CID 112692970
3-(3-chlorophenoxy)-2-methylpropan-1-ol
CID 82076436

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]butan-1-amine?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]butan-1-amine (CID 117241903) is 2-[(3-chlorophenoxy)methyl]butan-1-amine.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]butan-1-amine?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]butan-1-amine is CCC(CN)COc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]butan-1-amine?
The InChIKey is WZAIRSHJYZRZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO/c1-2-9(7-13)8-14-11-5-3-4-10(12)6-11/h3-6,9H,2,7-8,13H2,1H3.
What are the key properties of 2-[(3-chlorophenoxy)methyl]butan-1-amine?
2-[(3-chlorophenoxy)methyl]butan-1-amine has a molecular weight of 213.71 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]butan-1-amine is sourced from PubChem (CID 117241903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).