3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid

C15H28N2O2 — CID 79636593

IUPAC3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid
SMILESCCC(C)N(C)C1CCCC(NC2CC2)(C(=O)O)C1
InChIInChI=1S/C15H28N2O2/c1-4-11(2)17(3)13-6-5-9-15(10-13,14(18)19)16-12-7-8-12/h11-13,16H,4-10H2,1-3H3,(H,18,19)
InChIKeyIZZOPUHPEHMENN-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.23
Rot. Bonds6

About 3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid

3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid (PubChem CID 79636593) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid
PubChem CID79636593
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid
SMILESCCC(C)N(C)C1CCCC(NC2CC2)(C(=O)O)C1
InChIInChI=1S/C15H28N2O2/c1-4-11(2)17(3)13-6-5-9-15(10-13,14(18)19)16-12-7-8-12/h11-13,16H,4-10H2,1-3H3,(H,18,19)
InChIKeyIZZOPUHPEHMENN-UHFFFAOYSA-N
XLogP2.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(cyclopropylamino)-3-[1-methoxypropan-2-yl(methyl)amino]cyclohexane-1-carboxylate
CID 79626176
1-(cyclopropylamino)-3-[cyclopropyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 79635913
3-[butan-2-yl(ethyl)amino]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
CID 79655033
1-(cyclopropylamino)-3-[methyl(3-methylbutan-2-yl)amino]cyclopentane-1-carboxylic acid
CID 79655123
1-(cyclopropylamino)-3-[cyclopropyl(propyl)amino]cyclohexane-1-carboxylic acid
CID 79635921
ethyl 1-(cyclopropylamino)-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636428
3-[butan-2-yl(methyl)amino]-1-(propylamino)cyclohexane-1-carboxamide
CID 79636826
3-[cycloheptyl(methyl)amino]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
CID 79645904
methyl 1-(cyclopropylamino)-3-[1-methoxypropan-2-yl(methyl)amino]cyclopentane-1-carboxylate
CID 79655576
3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79641743
1-(cyclopropylamino)-3-[propan-2-yl(propyl)amino]cyclopentane-1-carboxylic acid
CID 79655109
1-amino-3-[butan-2-yl(methyl)amino]cyclohexane-1-carboxamide
CID 79636285

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid (CID 79636593) is 3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid is CCC(C)N(C)C1CCCC(NC2CC2)(C(=O)O)C1.
What is the InChIKey of 3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid?
The InChIKey is IZZOPUHPEHMENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-4-11(2)17(3)13-6-5-9-15(10-13,14(18)19)16-12-7-8-12/h11-13,16H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid?
3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid has a molecular weight of 268.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79636593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).