3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol

C13H28N2O — CID 107449168

IUPAC3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol
SMILESCC(C)C1CCCC(CN)(NCCCO)C1
InChIInChI=1S/C13H28N2O/c1-11(2)12-5-3-6-13(9-12,10-14)15-7-4-8-16/h11-12,15-16H,3-10,14H2,1-2H3
InChIKeyXKKFGQUZBAMVIP-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.50
Rot. Bonds6

About 3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol

3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol (PubChem CID 107449168) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol
PubChem CID107449168
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol
SMILESCC(C)C1CCCC(CN)(NCCCO)C1
InChIInChI=1S/C13H28N2O/c1-11(2)12-5-3-6-13(9-12,10-14)15-7-4-8-16/h11-12,15-16H,3-10,14H2,1-2H3
InChIKeyXKKFGQUZBAMVIP-UHFFFAOYSA-N
XLogP1.50
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol?
The IUPAC name of 3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol (CID 107449168) is 3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol is CC(C)C1CCCC(CN)(NCCCO)C1.
What is the InChIKey of 3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol?
The InChIKey is XKKFGQUZBAMVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11(2)12-5-3-6-13(9-12,10-14)15-7-4-8-16/h11-12,15-16H,3-10,14H2,1-2H3.
What are the key properties of 3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol?
3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol has a molecular weight of 228.38 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(aminomethyl)-3-propan-2-ylcyclohexyl]amino]propan-1-ol is sourced from PubChem (CID 107449168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).