3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine

C13H21NO — CID 16795067

IUPAC3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine
SMILESCc1cccc(OCC(N)C(C)(C)C)c1
InChIInChI=1S/C13H21NO/c1-10-6-5-7-11(8-10)15-9-12(14)13(2,3)4/h5-8,12H,9,14H2,1-4H3
InChIKeyKLOIIWVVQYEQMF-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.75
Rot. Bonds3

About 3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine

3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine (PubChem CID 16795067) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine
PubChem CID16795067
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine
SMILESCc1cccc(OCC(N)C(C)(C)C)c1
InChIInChI=1S/C13H21NO/c1-10-6-5-7-11(8-10)15-9-12(14)13(2,3)4/h5-8,12H,9,14H2,1-4H3
InChIKeyKLOIIWVVQYEQMF-UHFFFAOYSA-N
XLogP2.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-tert-butylphenoxy)-3,3-dimethylbutan-2-amine
CID 43351797
1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
CID 105145912
1-(3-ethylphenoxy)-3,3-dimethylbutan-2-amine
CID 43211628
1-methyl-3-(2,4,4-trimethylpentoxy)benzene
CID 163995199
2-amino-3-(3-methylphenoxy)propan-1-ol
CID 64802695
(2S)-2-methyl-3-(3-methylphenoxy)propan-1-amine
CID 93237376
4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid
CID 117242159
3,3-dimethyl-1-pyridin-3-yloxybutan-2-amine
CID 117242309
(2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide
CID 119751623
1-(2,6-difluorophenyl)-2-(3-methylphenoxy)ethanamine
CID 16794540
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-(4-chloro-3,5-dimethylphenoxy)-3,3-dimethylbutan-2-amine
CID 82027680

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine (CID 16795067) is 3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine is Cc1cccc(OCC(N)C(C)(C)C)c1.
What is the InChIKey of 3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine?
The InChIKey is KLOIIWVVQYEQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-10-6-5-7-11(8-10)15-9-12(14)13(2,3)4/h5-8,12H,9,14H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine?
3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine has a molecular weight of 207.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine is sourced from PubChem (CID 16795067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).