3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid

C13H26N2O2 — CID 56842384

IUPAC3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid
SMILESCC1(C)CC(N)CC(C)(CNCCC(=O)O)C1
InChIInChI=1S/C13H26N2O2/c1-12(2)6-10(14)7-13(3,8-12)9-15-5-4-11(16)17/h10,15H,4-9,14H2,1-3H3,(H,16,17)
InChIKeyRGKAWYALXRQNJW-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.59
Rot. Bonds5

About 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid

3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid (PubChem CID 56842384) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid
PubChem CID56842384
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid
SMILESCC1(C)CC(N)CC(C)(CNCCC(=O)O)C1
InChIInChI=1S/C13H26N2O2/c1-12(2)6-10(14)7-13(3,8-12)9-15-5-4-11(16)17/h10,15H,4-9,14H2,1-3H3,(H,16,17)
InChIKeyRGKAWYALXRQNJW-UHFFFAOYSA-N
XLogP1.59
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-amino-1,3,3-trimethylcyclohexyl)methylcarbamic acid
CID 70316009
3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
CID 112681935
3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate
CID 6442112
[2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 163981731
dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate
CID 90207658
acetic acid;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6441778
methanamine;3,3,5,5-tetramethylcyclohexan-1-amine
CID 144937485
3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid
CID 106101058
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine
CID 101150455
3-[[1-(dimethylamino)cyclobutyl]methylamino]propanoic acid
CID 105416372
3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817705

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid?
The IUPAC name of 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid (CID 56842384) is 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid is CC1(C)CC(N)CC(C)(CNCCC(=O)O)C1.
What is the InChIKey of 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid?
The InChIKey is RGKAWYALXRQNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-12(2)6-10(14)7-13(3,8-12)9-15-5-4-11(16)17/h10,15H,4-9,14H2,1-3H3,(H,16,17).
What are the key properties of 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid?
3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid is sourced from PubChem (CID 56842384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).