2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid

C17H28N2O3 — CID 84750589

IUPAC2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
SMILESCCCCN(C)c1ccc(CNCC(=O)O)cc1OC(C)C
InChIInChI=1S/C17H28N2O3/c1-5-6-9-19(4)15-8-7-14(11-18-12-17(20)21)10-16(15)22-13(2)3/h7-8,10,13,18H,5-6,9,11-12H2,1-4H3,(H,20,21)
InChIKeyDVPBZMJKDDCIHL-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.88
Rot. Bonds10

About 2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid

2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid (PubChem CID 84750589) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
PubChem CID84750589
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
SMILESCCCCN(C)c1ccc(CNCC(=O)O)cc1OC(C)C
InChIInChI=1S/C17H28N2O3/c1-5-6-9-19(4)15-8-7-14(11-18-12-17(20)21)10-16(15)22-13(2)3/h7-8,10,13,18H,5-6,9,11-12H2,1-4H3,(H,20,21)
InChIKeyDVPBZMJKDDCIHL-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-methyl-4-[(2-methylpropylamino)methyl]-2-propan-2-yloxyaniline
CID 84750591
2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750410
3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid
CID 84750659
2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid
CID 84748733
2-[(3-fluoro-4-propan-2-yloxyphenyl)methylamino]acetic acid
CID 98784176
3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid
CID 84749809
N-butyl-2-ethoxy-N-methyl-4-(propylaminomethyl)aniline
CID 84749591
N,N-diethyl-4-(ethylaminomethyl)-2-propan-2-yloxyaniline
CID 84750453
3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84749807
3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid
CID 84754705
3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid
CID 84754298
3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84754711

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid (CID 84750589) is 2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid is CCCCN(C)c1ccc(CNCC(=O)O)cc1OC(C)C.
What is the InChIKey of 2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid?
The InChIKey is DVPBZMJKDDCIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-5-6-9-19(4)15-8-7-14(11-18-12-17(20)21)10-16(15)22-13(2)3/h7-8,10,13,18H,5-6,9,11-12H2,1-4H3,(H,20,21).
What are the key properties of 2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid?
2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid has a molecular weight of 308.42 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid is sourced from PubChem (CID 84750589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).