2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid

C16H24N2O2 — CID 107112365

IUPAC2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCC1(N(C)C)CCCC1
InChIInChI=1S/C16H24N2O2/c1-12-7-6-8-13(15(19)20)14(12)17-11-16(18(2)3)9-4-5-10-16/h6-8,17H,4-5,9-11H2,1-3H3,(H,19,20)
InChIKeyFTNRJWFXXZKVDP-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.98
Rot. Bonds5

About 2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid

2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid (PubChem CID 107112365) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid
PubChem CID107112365
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCC1(N(C)C)CCCC1
InChIInChI=1S/C16H24N2O2/c1-12-7-6-8-13(15(19)20)14(12)17-11-16(18(2)3)9-4-5-10-16/h6-8,17H,4-5,9-11H2,1-3H3,(H,19,20)
InChIKeyFTNRJWFXXZKVDP-UHFFFAOYSA-N
XLogP2.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(dimethylamino)cyclopentyl]methylamino]benzoic acid
CID 83121256
6-[[1-(dimethylamino)cycloheptyl]methylamino]pyridine-2-carboxylic acid
CID 122052738
4-[[1-(dimethylamino)cyclopentyl]methylamino]-6-methylpyridine-3-carboxylic acid
CID 83121725
2-chloro-6-[[1-(dimethylamino)cyclopentyl]methylamino]benzoic acid
CID 83118194
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid
CID 83112062
3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106022154
3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 107112453
3-chloro-6-[[1-(dimethylamino)cyclopentyl]methylamino]pyridine-2-carboxylic acid
CID 83121539
1-[(2,6-dimethylanilino)methyl]cyclohexan-1-ol
CID 62332412
ethyl 2-[[1-(dimethylamino)cyclopentyl]methylamino]pyridine-3-carboxylate
CID 83112699

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid (CID 107112365) is 2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NCC1(N(C)C)CCCC1.
What is the InChIKey of 2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid?
The InChIKey is FTNRJWFXXZKVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-7-6-8-13(15(19)20)14(12)17-11-16(18(2)3)9-4-5-10-16/h6-8,17H,4-5,9-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid?
2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 107112365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).