1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine

C17H20ClNO — CID 63943720

IUPAC1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Oc2cc(C)ccc2Cl)c1
InChIInChI=1S/C17H20ClNO/c1-3-14(19)10-13-5-4-6-15(11-13)20-17-9-12(2)7-8-16(17)18/h4-9,11,14H,3,10,19H2,1-2H3
InChIKeyMQAZPMMSAZKKRG-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.72
Rot. Bonds5

About 1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine

1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine (PubChem CID 63943720) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine
PubChem CID63943720
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Oc2cc(C)ccc2Cl)c1
InChIInChI=1S/C17H20ClNO/c1-3-14(19)10-13-5-4-6-15(11-13)20-17-9-12(2)7-8-16(17)18/h4-9,11,14H,3,10,19H2,1-2H3
InChIKeyMQAZPMMSAZKKRG-UHFFFAOYSA-N
XLogP4.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2,5-dimethylphenoxy)phenyl]butan-2-amine
CID 63941760
1-[3-(2-chlorophenoxy)phenyl]butan-2-amine
CID 63941363
1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine
CID 63942550
1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine
CID 82727397
1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride
CID 170889011
1-chloro-4-methyl-2-(3-methylphenoxy)benzene
CID 54166558
1-[3-(5-fluoro-2-methylphenoxy)phenyl]butan-2-amine
CID 102990384
1-[3-(2,5-difluorophenoxy)phenyl]butan-2-amine
CID 63944119
1-chloro-2-(3-chlorophenoxy)-4-methylbenzene
CID 170985153
1-[4-(2-chloro-4-methylphenoxy)-3-fluorophenyl]butan-2-amine
CID 63803843
1-[5-chloro-2-(3-ethylphenoxy)phenyl]butan-2-amine
CID 114862642
1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
CID 81159953

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine (CID 63943720) is 1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine is CCC(N)Cc1cccc(Oc2cc(C)ccc2Cl)c1.
What is the InChIKey of 1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine?
The InChIKey is MQAZPMMSAZKKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-14(19)10-13-5-4-6-15(11-13)20-17-9-12(2)7-8-16(17)18/h4-9,11,14H,3,10,19H2,1-2H3.
What are the key properties of 1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine?
1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine has a molecular weight of 289.81 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 63943720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).