methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate

C18H29NO2 — CID 43231003

IUPACmethyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-13(2)11-16(17(20)21-6)19-12-14-7-9-15(10-8-14)18(3,4)5/h7-10,13,16,19H,11-12H2,1-6H3
InChIKeyYUTCKARJVIBOAO-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.66
Rot. Bonds6

About methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate

methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate (PubChem CID 43231003) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
PubChem CID43231003
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namemethyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-13(2)11-16(17(20)21-6)19-12-14-7-9-15(10-8-14)18(3,4)5/h7-10,13,16,19H,11-12H2,1-6H3
InChIKeyYUTCKARJVIBOAO-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
CID 25059998
(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445
tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate
CID 71919225
methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate
CID 43689088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate (CID 43231003) is methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate?
The InChIKey is YUTCKARJVIBOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)11-16(17(20)21-6)19-12-14-7-9-15(10-8-14)18(3,4)5/h7-10,13,16,19H,11-12H2,1-6H3.
What are the key properties of methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate?
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate has a molecular weight of 291.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 43231003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).