2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid

C17H28N2O3 — CID 84746152

IUPAC2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid
SMILESCOc1cc(CN(C)CC(=O)O)ccc1CNCCC(C)C
InChIInChI=1S/C17H28N2O3/c1-13(2)7-8-18-10-15-6-5-14(9-16(15)22-4)11-19(3)12-17(20)21/h5-6,9,13,18H,7-8,10-12H2,1-4H3,(H,20,21)
InChIKeyRJNBYROGRODAGJ-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.35
Rot. Bonds10

About 2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid

2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid (PubChem CID 84746152) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid
PubChem CID84746152
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid
SMILESCOc1cc(CN(C)CC(=O)O)ccc1CNCCC(C)C
InChIInChI=1S/C17H28N2O3/c1-13(2)7-8-18-10-15-6-5-14(9-16(15)22-4)11-19(3)12-17(20)21/h5-6,9,13,18H,7-8,10-12H2,1-4H3,(H,20,21)
InChIKeyRJNBYROGRODAGJ-UHFFFAOYSA-N
XLogP2.35
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-methoxy-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methylbutan-1-amine
CID 84746234
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
N-[[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-3-methylbutan-1-amine
CID 84746179
6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
CID 65289864
2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid
CID 115241190
2-[[4-[[2-(dimethylamino)ethylamino]methyl]-3-methoxyphenyl]methyl-ethylamino]ethanol
CID 84746090
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-methylbutyl)acetamide
CID 8810478
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 2535329
2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(3-methylbutyl)acetamide
CID 113165592
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
CID 82483229
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid (CID 84746152) is 2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid is COc1cc(CN(C)CC(=O)O)ccc1CNCCC(C)C.
What is the InChIKey of 2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid?
The InChIKey is RJNBYROGRODAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-13(2)7-8-18-10-15-6-5-14(9-16(15)22-4)11-19(3)12-17(20)21/h5-6,9,13,18H,7-8,10-12H2,1-4H3,(H,20,21).
What are the key properties of 2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid?
2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 308.42 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-[(3-methylbutylamino)methyl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 84746152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).