N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline

C13H21NO — CID 143680816

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline
SMILESCOc1cccc(N[C@@H](C)C(C)(C)C)c1
InChIInChI=1S/C13H21NO/c1-10(13(2,3)4)14-11-7-6-8-12(9-11)15-5/h6-10,14H,1-5H3/t10-/m0/s1
InChIKeyQVHIEOFHPFGKKI-JTQLQIEISA-N
MW207.32 g/mol
LogP3.54
Rot. Bonds3

About N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline

N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline (PubChem CID 143680816) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline
PubChem CID143680816
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline
SMILESCOc1cccc(N[C@@H](C)C(C)(C)C)c1
InChIInChI=1S/C13H21NO/c1-10(13(2,3)4)14-11-7-6-8-12(9-11)15-5/h6-10,14H,1-5H3/t10-/m0/s1
InChIKeyQVHIEOFHPFGKKI-JTQLQIEISA-N
XLogP3.54
TPSA21.26 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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-N-[(3S)-2-methylpentan-3-yl]aniline
CID 93283290
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CID 28548125
3-methoxy-N-(1-methylsulfanylpropan-2-yl)aniline
CID 68822883
N-(1-cyclopropylethyl)-3-methoxyaniline
CID 43196364
N-[1-(2-chlorophenyl)ethyl]-3-methoxyaniline
CID 43179240
N-(3,3-dimethylbutan-2-yl)-4-methoxypyridin-2-amine
CID 115922894
3-methoxy-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 43106119
N-[1-(furan-2-yl)ethyl]-3-methoxyaniline
CID 43196365
3-methoxy-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
CID 43101704
ethyl 2-(3-methoxyanilino)-3-methylbutanoate
CID 61317894
N-cyclopropyl-2-(3-methoxyanilino)propanamide
CID 43085846
3-methoxy-N-(1-pyridin-2-ylethyl)aniline
CID 43196359

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline (CID 143680816) is N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline is COc1cccc(N[C@@H](C)C(C)(C)C)c1.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline?
The InChIKey is QVHIEOFHPFGKKI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO/c1-10(13(2,3)4)14-11-7-6-8-12(9-11)15-5/h6-10,14H,1-5H3/t10-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline?
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline has a molecular weight of 207.32 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline is sourced from PubChem (CID 143680816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).