4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid

C15H21FN2O3 — CID 106699780

IUPAC4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
SMILESCCC(C)NC(=O)CCNCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-3-10(2)18-14(19)6-7-17-9-11-4-5-12(15(20)21)13(16)8-11/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNUIZCQQGOHGASV-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.92
Rot. Bonds8

About 4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid

4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid (PubChem CID 106699780) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
PubChem CID106699780
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
SMILESCCC(C)NC(=O)CCNCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-3-10(2)18-14(19)6-7-17-9-11-4-5-12(15(20)21)13(16)8-11/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNUIZCQQGOHGASV-UHFFFAOYSA-N
XLogP1.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 54893410
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610
N-butan-2-yl-3-[(4-propan-2-yloxyphenyl)methylamino]propanamide
CID 60956727
4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid
CID 106699446
3-[(4-bromo-3-nitrophenyl)methylamino]-N-butan-2-ylpropanamide
CID 60957093
N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
CID 61022339
3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide
CID 54893334
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
N-butan-2-yl-3-[(2-cyano-4-pyridinyl)methylamino]propanamide
CID 63883080

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid (CID 106699780) is 4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid is CCC(C)NC(=O)CCNCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid?
The InChIKey is NUIZCQQGOHGASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-3-10(2)18-14(19)6-7-17-9-11-4-5-12(15(20)21)13(16)8-11/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid?
4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid has a molecular weight of 296.34 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).