4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid

C18H30N2O2 — CID 122030222

IUPAC4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid
SMILESCCN(CC)C(CNCc1ccc(C(=O)O)cc1)CC(C)C
InChIInChI=1S/C18H30N2O2/c1-5-20(6-2)17(11-14(3)4)13-19-12-15-7-9-16(10-8-15)18(21)22/h7-10,14,17,19H,5-6,11-13H2,1-4H3,(H,21,22)
InChIKeyKTZGEZKPDMMSOS-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.23
Rot. Bonds10

About 4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid

4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid (PubChem CID 122030222) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid
PubChem CID122030222
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid
SMILESCCN(CC)C(CNCc1ccc(C(=O)O)cc1)CC(C)C
InChIInChI=1S/C18H30N2O2/c1-5-20(6-2)17(11-14(3)4)13-19-12-15-7-9-16(10-8-15)18(21)22/h7-10,14,17,19H,5-6,11-13H2,1-4H3,(H,21,22)
InChIKeyKTZGEZKPDMMSOS-UHFFFAOYSA-N
XLogP3.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid
CID 65348249
4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 119353542
4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 122034478
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380
4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
CID 119165475
4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid
CID 167283550
1-[2-(diethylamino)-4-methylpentyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78887435
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
4-[[[2-(diethylamino)-2-phenylacetyl]amino]methyl]benzoic acid
CID 119353551
N-[2-(diethylamino)-4-methylpentyl]furan-2-carboxamide
CID 86984929
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid (CID 122030222) is 4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid is CCN(CC)C(CNCc1ccc(C(=O)O)cc1)CC(C)C.
What is the InChIKey of 4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid?
The InChIKey is KTZGEZKPDMMSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-5-20(6-2)17(11-14(3)4)13-19-12-15-7-9-16(10-8-15)18(21)22/h7-10,14,17,19H,5-6,11-13H2,1-4H3,(H,21,22).
What are the key properties of 4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid?
4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid has a molecular weight of 306.45 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122030222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).