methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate

C17H28N2O2 — CID 64586012

IUPACmethyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate
SMILESCCCCN(CCC(C)(NC)C(=O)OC)c1ccccc1
InChIInChI=1S/C17H28N2O2/c1-5-6-13-19(15-10-8-7-9-11-15)14-12-17(2,18-3)16(20)21-4/h7-11,18H,5-6,12-14H2,1-4H3
InChIKeyFVVOOICUXCEPFS-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.83
Rot. Bonds9

About methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate

methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate (PubChem CID 64586012) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate
PubChem CID64586012
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Namemethyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate
SMILESCCCCN(CCC(C)(NC)C(=O)OC)c1ccccc1
InChIInChI=1S/C17H28N2O2/c1-5-6-13-19(15-10-8-7-9-11-15)14-12-17(2,18-3)16(20)21-4/h7-11,18H,5-6,12-14H2,1-4H3
InChIKeyFVVOOICUXCEPFS-UHFFFAOYSA-N
XLogP2.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-butyl-2-N,2-dimethyl-1-N-phenylpropane-1,2-diamine
CID 64586766
2-(carboxymethoxy)acetic acid;N,N-dibutylaniline
CID 160531229
4-(N-butylanilino)-2-(ethylamino)-2-methylbutan-1-ol
CID 64811474
5-(N-butylanilino)-2-ethyl-2-(methylamino)pentan-1-ol
CID 106809636
4-(N-butylanilino)-2,2-dimethylbutanimidamide
CID 65252661
3-(N-butylanilino)-2-methyl-2-(methylamino)propan-1-ol
CID 64810426
3-(N-butylanilino)propanamide
CID 63172183
5-(N-butylanilino)-2,2-dimethylpentanimidamide
CID 65258340
5-(N-butylanilino)-2-(ethylamino)-2-methylpentan-1-ol
CID 64810841
N-butyl-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 164933283
N,N-dibutylaniline;perchloric acid
CID 71443116
methyl 2-anilino-2-methyloctanoate
CID 54890030

Frequently Asked Questions

What is the IUPAC name of methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate?
The IUPAC name of methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate (CID 64586012) is methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate is CCCCN(CCC(C)(NC)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate?
The InChIKey is FVVOOICUXCEPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-6-13-19(15-10-8-7-9-11-15)14-12-17(2,18-3)16(20)21-4/h7-11,18H,5-6,12-14H2,1-4H3.
What are the key properties of methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate?
methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate has a molecular weight of 292.42 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N-butylanilino)-2-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 64586012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).