2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid

C19H29NO3 — CID 122073142

IUPAC2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cccc(OC2CCCC2)c1)C(=O)O
InChIInChI=1S/C19H29NO3/c1-14(2)10-16(19(21)22)13-20-12-15-6-5-9-18(11-15)23-17-7-3-4-8-17/h5-6,9,11,14,16-17,20H,3-4,7-8,10,12-13H2,1-2H3,(H,21,22)
InChIKeyOZHHWZYGQQYVTB-UHFFFAOYSA-N
MW319.44 g/mol
LogP3.84
Rot. Bonds9

About 2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid

2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073142) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073142
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cccc(OC2CCCC2)c1)C(=O)O
InChIInChI=1S/C19H29NO3/c1-14(2)10-16(19(21)22)13-20-12-15-6-5-9-18(11-15)23-17-7-3-4-8-17/h5-6,9,11,14,16-17,20H,3-4,7-8,10,12-13H2,1-2H3,(H,21,22)
InChIKeyOZHHWZYGQQYVTB-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-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073056
5-[(3-cyclopentyloxyphenyl)methylamino]-4-methylpentan-2-ol
CID 111448819
2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073187
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
2-[(3-cyclopentyloxyphenyl)methylamino]hexanoic acid
CID 120510137
N-[(3-cyclohex-2-en-1-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 114619807
2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid
CID 122072946
N-[(3-cyclohexyloxyphenyl)methyl]cyclopentanecarboxamide
CID 86941906
3-(3-cyclopentyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117410573
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
N-[(3-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82927729
N-[(3-cyclohexyloxyphenyl)methyl]-2-methylpropan-2-amine
CID 55148555

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid (CID 122073142) is 2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1cccc(OC2CCCC2)c1)C(=O)O.
What is the InChIKey of 2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is OZHHWZYGQQYVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-14(2)10-16(19(21)22)13-20-12-15-6-5-9-18(11-15)23-17-7-3-4-8-17/h5-6,9,11,14,16-17,20H,3-4,7-8,10,12-13H2,1-2H3,(H,21,22).
What are the key properties of 2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(3-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-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).