methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate

C16H26N2O2 — CID 63053650

IUPACmethyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN(C)c1cccc(C)c1)NC(C)C
InChIInChI=1S/C16H26N2O2/c1-12(2)17-15(16(19)20-5)9-10-18(4)14-8-6-7-13(3)11-14/h6-8,11-12,15,17H,9-10H2,1-5H3
InChIKeyXGIHNRGKDNVYLB-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.36
Rot. Bonds7

About methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate

methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate (PubChem CID 63053650) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate
PubChem CID63053650
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Namemethyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN(C)c1cccc(C)c1)NC(C)C
InChIInChI=1S/C16H26N2O2/c1-12(2)17-15(16(19)20-5)9-10-18(4)14-8-6-7-13(3)11-14/h6-8,11-12,15,17H,9-10H2,1-5H3
InChIKeyXGIHNRGKDNVYLB-UHFFFAOYSA-N
XLogP2.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-4-(N,3-dimethylanilino)butanoate
CID 63053473
methyl 4-(N-methylanilino)-2-(propan-2-ylamino)butanoate
CID 63029737
ethyl 4-(N,3-dimethylanilino)-2-(methylamino)butanoate
CID 55144515
4-(3-methoxy-N-methylanilino)-2-(propan-2-ylamino)butanamide
CID 63054512
methyl 4-(3-methoxy-N-methylanilino)-2-(methylamino)butanoate
CID 63055038
methyl 2-(methylamino)-4-(N-methylanilino)butanoate
CID 63029346
methyl 2-[(N,3-dimethylanilino)methyl]butanoate
CID 115253087
2-amino-4-(N,3-dimethylanilino)butanenitrile
CID 63027364
methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
CID 55113317
methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039713
4-amino-3-methoxy-N-methyl-N-(3-methylphenyl)butanamide
CID 103155733
ethyl 2-amino-4-(3-methoxy-N-methylanilino)butanoate
CID 63055390

Frequently Asked Questions

What is the IUPAC name of methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate (CID 63053650) is methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate is COC(=O)C(CCN(C)c1cccc(C)c1)NC(C)C.
What is the InChIKey of methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate?
The InChIKey is XGIHNRGKDNVYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)17-15(16(19)20-5)9-10-18(4)14-8-6-7-13(3)11-14/h6-8,11-12,15,17H,9-10H2,1-5H3.
What are the key properties of methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate?
methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate has a molecular weight of 278.40 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 63053650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).