methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate

C16H25NO3 — CID 43689061

IUPACmethyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(C)c1cccc(OC)c1
InChIInChI=1S/C16H25NO3/c1-11(2)9-15(16(18)20-5)17-12(3)13-7-6-8-14(10-13)19-4/h6-8,10-12,15,17H,9H2,1-5H3
InChIKeyVYVZGHGTQZUFJT-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.93
Rot. Bonds7

About methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate

methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate (PubChem CID 43689061) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate
PubChem CID43689061
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(C)c1cccc(OC)c1
InChIInChI=1S/C16H25NO3/c1-11(2)9-15(16(18)20-5)17-12(3)13-7-6-8-14(10-13)19-4/h6-8,10-12,15,17H,9H2,1-5H3
InChIKeyVYVZGHGTQZUFJT-UHFFFAOYSA-N
XLogP2.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-methoxyphenyl)ethylamino]-N,N,4-trimethylpentanamide
CID 43675083
(2S)-2-amino-N-[1-(3-methoxyphenyl)ethyl]-4-methylpentanamide
CID 61179411
(2R)-2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-methylpentanamide
CID 93359650
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
CID 81373766
2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-N-(3-methylbutyl)propanamide
CID 81353670
methyl (2R)-4-methyl-2-[[(2R)-2-(3-propan-2-ylphenoxy)propanoyl]amino]pentanoate
CID 52652389
N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 81376515
methyl 2-(3-methoxyphenyl)-2-(propan-2-ylamino)acetate
CID 60786504
methyl 4-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62091746
methyl (2R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoate
CID 7640872
2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
CID 81372926

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate (CID 43689061) is methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(C)c1cccc(OC)c1.
What is the InChIKey of methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate?
The InChIKey is VYVZGHGTQZUFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)9-15(16(18)20-5)17-12(3)13-7-6-8-14(10-13)19-4/h6-8,10-12,15,17H,9H2,1-5H3.
What are the key properties of methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate?
methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate has a molecular weight of 279.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate is sourced from PubChem (CID 43689061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).