1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol

C13H28N2O — CID 3017678

IUPAC1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol
SMILESCC(O)CNCC1(C)CC(N)CC(C)(C)C1
InChIInChI=1S/C13H28N2O/c1-10(16)7-15-9-13(4)6-11(14)5-12(2,3)8-13/h10-11,15-16H,5-9,14H2,1-4H3
InChIKeyQUQZYDPUJYFFMD-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.50
Rot. Bonds4

About 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol

1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol (PubChem CID 3017678) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol
PubChem CID3017678
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol
SMILESCC(O)CNCC1(C)CC(N)CC(C)(C)C1
InChIInChI=1S/C13H28N2O/c1-10(16)7-15-9-13(4)6-11(14)5-12(2,3)8-13/h10-11,15-16H,5-9,14H2,1-4H3
InChIKeyQUQZYDPUJYFFMD-UHFFFAOYSA-N
XLogP1.50
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol?
The IUPAC name of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol (CID 3017678) is 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol.
What is the SMILES notation for 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol?
The canonical SMILES for 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol is CC(O)CNCC1(C)CC(N)CC(C)(C)C1.
What is the InChIKey of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol?
The InChIKey is QUQZYDPUJYFFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-10(16)7-15-9-13(4)6-11(14)5-12(2,3)8-13/h10-11,15-16H,5-9,14H2,1-4H3.
What are the key properties of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol?
1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol has a molecular weight of 228.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propan-2-ol is sourced from PubChem (CID 3017678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).