2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid

C18H27ClN2O2 — CID 122073263

IUPAC2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1c(Cl)cccc1N1CCCC1)C(=O)O
InChIInChI=1S/C18H27ClN2O2/c1-13(2)10-14(18(22)23)11-20-12-15-16(19)6-5-7-17(15)21-8-3-4-9-21/h5-7,13-14,20H,3-4,8-12H2,1-2H3,(H,22,23)
InChIKeyISGMMRYAYRNTIQ-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.78
Rot. Bonds8

About 2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid

2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073263) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073263
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1c(Cl)cccc1N1CCCC1)C(=O)O
InChIInChI=1S/C18H27ClN2O2/c1-13(2)10-14(18(22)23)11-20-12-15-16(19)6-5-7-17(15)21-8-3-4-9-21/h5-7,13-14,20H,3-4,8-12H2,1-2H3,(H,22,23)
InChIKeyISGMMRYAYRNTIQ-UHFFFAOYSA-N
XLogP3.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63566563
N-[[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63070135
1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one
CID 63070934
N-[[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977416
2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073363
N-[[2-chloro-6-(4-methylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 43280259
N-[[2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]methyl]-2-methylpropan-1-amine
CID 104959435
2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol
CID 43592257
[1-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-4-yl]methanol
CID 43281551
2-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-hydroxyacetic acid
CID 117108587
4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 64695541
N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 103535818

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid (CID 122073263) is 2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1c(Cl)cccc1N1CCCC1)C(=O)O.
What is the InChIKey of 2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is ISGMMRYAYRNTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-13(2)10-14(18(22)23)11-20-12-15-16(19)6-5-7-17(15)21-8-3-4-9-21/h5-7,13-14,20H,3-4,8-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 338.88 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).