4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid

C16H31NO2 — CID 21470529

IUPAC4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H31NO2/c1-12(2)9-17(10-13(3)4)11-14-5-7-15(8-6-14)16(18)19/h12-15H,5-11H2,1-4H3,(H,18,19)
InChIKeyFNRDGHTZGDZFTI-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.49
Rot. Bonds7

About 4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 21470529) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID21470529
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H31NO2/c1-12(2)9-17(10-13(3)4)11-14-5-7-15(8-6-14)16(18)19/h12-15H,5-11H2,1-4H3,(H,18,19)
InChIKeyFNRDGHTZGDZFTI-UHFFFAOYSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(aminomethyl)cyclohexyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 79527297
3-(diethylaminomethyl)cyclopentane-1-carboxylic acid
CID 83819168
4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498497
4-[cyclopropylmethyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 138986360
N-(cyclopropylmethyl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 126597968
4-[cyclopropylmethyl(ethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63955071
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
4-(cyclopropylmethyl)cyclohexane-1-carboxylic acid
CID 126845693
4-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 78951224
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79526469
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587
(2R)-1-[bis(cyclopropylmethyl)amino]propan-2-ol
CID 103935199

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 21470529) is 4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid is CC(C)CN(CC(C)C)CC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FNRDGHTZGDZFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-12(2)9-17(10-13(3)4)11-14-5-7-15(8-6-14)16(18)19/h12-15H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 269.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-methylpropyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 21470529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).