1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride

C18H24ClNO — CID 170889352

IUPAC1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1ccccc1Oc1cc(C)cc(C)c1.Cl
InChIInChI=1S/C18H23NO.ClH/c1-4-16(19)12-15-7-5-6-8-18(15)20-17-10-13(2)9-14(3)11-17;/h5-11,16H,4,12,19H2,1-3H3;1H
InChIKeyNBKIPUFMNHKKBR-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.80
Rot. Bonds5

About 1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride

1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride (PubChem CID 170889352) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride
PubChem CID170889352
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1ccccc1Oc1cc(C)cc(C)c1.Cl
InChIInChI=1S/C18H23NO.ClH/c1-4-16(19)12-15-7-5-6-8-18(15)20-17-10-13(2)9-14(3)11-17;/h5-11,16H,4,12,19H2,1-3H3;1H
InChIKeyNBKIPUFMNHKKBR-UHFFFAOYSA-N
XLogP4.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-methylphenoxy)phenyl]butan-2-amine;hydrochloride
CID 170889351
1-(2-phenoxyphenyl)butan-2-amine
CID 63803280
1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine
CID 63802120
3-(2-ethylphenoxy)-5-methylaniline
CID 112648419
1-[2-(2-fluoro-3-methylphenoxy)phenyl]butan-2-amine
CID 107661732
1-[2-[(4-methylphenyl)methoxy]phenyl]butan-2-amine
CID 60908081
1-[4-chloro-2-(2-ethylphenoxy)phenyl]butan-2-amine
CID 114863092
1-[2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine
CID 116804290
1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 114677108
1-[2-(4-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 63815769
1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine
CID 107661682
1-[2-(4-ethylphenoxy)-5-fluorophenyl]butan-2-amine
CID 63815425

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride (CID 170889352) is 1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride is CCC(N)Cc1ccccc1Oc1cc(C)cc(C)c1.Cl.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride?
The InChIKey is NBKIPUFMNHKKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO.ClH/c1-4-16(19)12-15-7-5-6-8-18(15)20-17-10-13(2)9-14(3)11-17;/h5-11,16H,4,12,19H2,1-3H3;1H.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride?
1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride has a molecular weight of 305.85 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 170889352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).