3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol

C11H21NO — CID 142067814

IUPAC3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol
SMILESCC1=CC[C@@H](CNCCCO)CC1
InChIInChI=1S/C11H21NO/c1-10-3-5-11(6-4-10)9-12-7-2-8-13/h3,11-13H,2,4-9H2,1H3/t11-/m1/s1
InChIKeyKQGIZVKYKIJJFJ-LLVKDONJSA-N
MW183.29 g/mol
LogP1.70
Rot. Bonds5

About 3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol

3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol (PubChem CID 142067814) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol
PubChem CID142067814
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol
SMILESCC1=CC[C@@H](CNCCCO)CC1
InChIInChI=1S/C11H21NO/c1-10-3-5-11(6-4-10)9-12-7-2-8-13/h3,11-13H,2,4-9H2,1H3/t11-/m1/s1
InChIKeyKQGIZVKYKIJJFJ-LLVKDONJSA-N
XLogP1.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol?
The IUPAC name of 3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol (CID 142067814) is 3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol is CC1=CC[C@@H](CNCCCO)CC1.
What is the InChIKey of 3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol?
The InChIKey is KQGIZVKYKIJJFJ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H21NO/c1-10-3-5-11(6-4-10)9-12-7-2-8-13/h3,11-13H,2,4-9H2,1H3/t11-/m1/s1.
What are the key properties of 3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol?
3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol has a molecular weight of 183.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol is sourced from PubChem (CID 142067814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).