2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid

C19H29NO3 — CID 122073187

IUPAC2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1ccccc1OC1CCCC1)C(=O)O
InChIInChI=1S/C19H29NO3/c1-14(2)11-16(19(21)22)13-20-12-15-7-3-6-10-18(15)23-17-8-4-5-9-17/h3,6-7,10,14,16-17,20H,4-5,8-9,11-13H2,1-2H3,(H,21,22)
InChIKeyWOXDUHSWOFLXGI-UHFFFAOYSA-N
MW319.44 g/mol
LogP3.84
Rot. Bonds9

About 2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid

2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073187) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073187
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1ccccc1OC1CCCC1)C(=O)O
InChIInChI=1S/C19H29NO3/c1-14(2)11-16(19(21)22)13-20-12-15-7-3-6-10-18(15)23-17-8-4-5-9-17/h3,6-7,10,14,16-17,20H,4-5,8-9,11-13H2,1-2H3,(H,21,22)
InChIKeyWOXDUHSWOFLXGI-UHFFFAOYSA-N
XLogP3.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-Isopropoxybenzyl)amino]-1-butanol hydrochloride
CID 2979237
N-(2-Methoxy-benzyl)-3-methyl-butyramide
CID 842661
N-[(2-methoxyphenyl)methyl]-2-methylpentanamide
CID 2890938
trans-3-(2-Methyl-3-(4-(3-phenylpropoxy)phenyl)allylamino)propanoic acid
CID 23121374
cis-3-(3-(4-(3-Phenylpropoxy)phenyl)but-2-enylamino)propanoic acid
CID 23121592
trans-3-(3-(4-(3-Phenylpropoxy)phenyl)but-2-enylamino)propanoic acid
CID 51346809
(3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 59451751
(3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 59451779
1-[(4-Hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 59451780
1-[(4-Heptoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 127037696
3-[(Cyclohexylcarbonyl)amino]-3-(4-isopropoxyphenyl)propanoic acid
CID 3238267
3-(2-Pentyloxy-benzoylamino)-propionic acid
CID 1900873

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid (CID 122073187) is 2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1ccccc1OC1CCCC1)C(=O)O.
What is the InChIKey of 2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is WOXDUHSWOFLXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-14(2)11-16(19(21)22)13-20-12-15-7-3-6-10-18(15)23-17-8-4-5-9-17/h3,6-7,10,14,16-17,20H,4-5,8-9,11-13H2,1-2H3,(H,21,22).
What are the key properties of 2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 319.44 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).