methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate

C16H25NO3 — CID 65298635

IUPACmethyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate
SMILESCOC(=O)C(C)(C)CC(N)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-11(2)20-13-8-6-12(7-9-13)14(17)10-16(3,4)15(18)19-5/h6-9,11,14H,10,17H2,1-5H3
InChIKeyUTVCZAVHFBQTNK-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.06
Rot. Bonds6

About methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate

methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate (PubChem CID 65298635) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate
PubChem CID65298635
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate
SMILESCOC(=O)C(C)(C)CC(N)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-11(2)20-13-8-6-12(7-9-13)14(17)10-16(3,4)15(18)19-5/h6-9,11,14H,10,17H2,1-5H3
InChIKeyUTVCZAVHFBQTNK-UHFFFAOYSA-N
XLogP3.06
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-amino-5-(4-propan-2-yloxyphenyl)pentanoate
CID 54927572
ethyl 3-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 4201753
3-amino-N,N-dimethyl-3-(4-propan-2-yloxyphenyl)propanamide
CID 116850305
4-methyl-1-(4-propan-2-yloxyphenyl)pentane-1,4-diamine
CID 116934759
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
methyl 5-amino-5-(4-methoxyphenyl)-3,3-dimethylpentanoate
CID 62934351
(2S)-2-amino-N-[1-(4-propan-2-yloxyphenyl)ethyl]pentanamide
CID 107568369
2-(2-methylpropylsulfonyl)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 64646414
methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate
CID 65298096
(1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230356
1-amino-2-methyl-1-(4-propan-2-yloxyphenyl)propan-2-ol
CID 116942097
(1R)-4,4,4-trifluoro-1-(4-propan-2-yloxyphenyl)butan-1-amine
CID 171210773

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate?
The IUPAC name of methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate (CID 65298635) is methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate.
What is the SMILES notation for methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate?
The canonical SMILES for methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate is COC(=O)C(C)(C)CC(N)c1ccc(OC(C)C)cc1.
What is the InChIKey of methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate?
The InChIKey is UTVCZAVHFBQTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)20-13-8-6-12(7-9-13)14(17)10-16(3,4)15(18)19-5/h6-9,11,14H,10,17H2,1-5H3.
What are the key properties of methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate?
methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate has a molecular weight of 279.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate is sourced from PubChem (CID 65298635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).