2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid

C15H29NO2 — CID 70185846

IUPAC2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid
SMILESCCCCNCC1(CC(=O)O)CC(C)C[C@H](C)C1
InChIInChI=1S/C15H29NO2/c1-4-5-6-16-11-15(10-14(17)18)8-12(2)7-13(3)9-15/h12-13,16H,4-11H2,1-3H3,(H,17,18)/t12-,13?,15?/m0/s1
InChIKeyUJJXAJYCMPKZPD-OPFPJEHXSA-N
MW255.40 g/mol
LogP3.29
Rot. Bonds7

About 2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid

2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid (PubChem CID 70185846) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid
PubChem CID70185846
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid
SMILESCCCCNCC1(CC(=O)O)CC(C)C[C@H](C)C1
InChIInChI=1S/C15H29NO2/c1-4-5-6-16-11-15(10-14(17)18)8-12(2)7-13(3)9-15/h12-13,16H,4-11H2,1-3H3,(H,17,18)/t12-,13?,15?/m0/s1
InChIKeyUJJXAJYCMPKZPD-OPFPJEHXSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(butylaminomethyl)cyclopentyl]acetic acid
CID 23174791
[1-(butylaminomethyl)cyclopropyl]methanol
CID 115454363
2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164737
3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 64752076
2-[1-(1-aminoethyl)-3,5-dimethylcyclohexyl]acetic acid
CID 66098761
[1-[(hexylamino)methyl]cyclopropyl]methanol
CID 115454400
2-[1-[(butylsulfonylamino)methyl]cyclobutyl]acetic acid
CID 81164526
2-[1-[(heptanoylamino)methyl]cyclobutyl]acetic acid
CID 81165521
1-(butylaminomethyl)cyclopropan-1-ol
CID 89141441
N-butylbutan-1-amine;decanedioic acid
CID 159923840
2-[(3S)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid
CID 46227593
[1-[(hexylamino)methyl]cyclopentyl]methanol
CID 115358683

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid?
The IUPAC name of 2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid (CID 70185846) is 2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid?
The canonical SMILES for 2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid is CCCCNCC1(CC(=O)O)CC(C)C[C@H](C)C1.
What is the InChIKey of 2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid?
The InChIKey is UJJXAJYCMPKZPD-OPFPJEHXSA-N. The full InChI is InChI=1S/C15H29NO2/c1-4-5-6-16-11-15(10-14(17)18)8-12(2)7-13(3)9-15/h12-13,16H,4-11H2,1-3H3,(H,17,18)/t12-,13?,15?/m0/s1.
What are the key properties of 2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid?
2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid has a molecular weight of 255.40 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid is sourced from PubChem (CID 70185846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).