2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid

C16H31NO2 — CID 122128024

IUPAC2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCCCC1CCCCC1)C(=O)O
InChIInChI=1S/C16H31NO2/c1-13(2)11-15(16(18)19)12-17-10-6-9-14-7-4-3-5-8-14/h13-15,17H,3-12H2,1-2H3,(H,18,19)
InChIKeyXOOBLYFDAWTUBI-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.68
Rot. Bonds9

About 2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid

2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid (PubChem CID 122128024) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid
PubChem CID122128024
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCCCC1CCCCC1)C(=O)O
InChIInChI=1S/C16H31NO2/c1-13(2)11-15(16(18)19)12-17-10-6-9-14-7-4-3-5-8-14/h13-15,17H,3-12H2,1-2H3,(H,18,19)
InChIKeyXOOBLYFDAWTUBI-UHFFFAOYSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.68
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-[[(2-cyclobutylacetyl)amino]methyl]-4-methylpentanoic acid
CID 103925732
(2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid
CID 122037122
3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid
CID 114136378
(2S)-2-amino-N-(3-cyclopentylpropyl)-4-methylpentanamide;hydrochloride
CID 119724237
(2S)-2-amino-N-(3-cyclopentylpropyl)propanamide
CID 103795255
N-(cycloheptylmethyl)-3-cyclopentylpropan-1-amine
CID 106008062
5-cyclohexyl-2-(2-cyclohexylethyl)pentanoic acid
CID 22665106
1-N-(2-cyclohexylethyl)-4-methylpentane-1,2-diamine
CID 83962626
(2S,3S)-2-(3-cyclopentylpropylamino)-3-methylpentanoic acid
CID 122100235
3-cyclohexylpropylcarbamic acid
CID 54479876
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylpentanoic acid
CID 78976455
5-(3-cyclopentylpropylamino)pentanoic acid
CID 106004168

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid (CID 122128024) is 2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid is CC(C)CC(CNCCCC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid?
The InChIKey is XOOBLYFDAWTUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-13(2)11-15(16(18)19)12-17-10-6-9-14-7-4-3-5-8-14/h13-15,17H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid?
2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid has a molecular weight of 269.43 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122128024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).