trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine

C11H23NO — CID 2247126

IUPACtrans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine
SMILESCOCCCN[C@H]1CCC[C@H](C)C1
InChIInChI=1S/C11H23NO/c1-10-5-3-6-11(9-10)12-7-4-8-13-2/h10-12H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyCHVSKJXXEAHNKD-QWRGUYRKSA-N
MW185.31 g/mol
LogP2.19
Rot. Bonds5

About trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine

trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine (PubChem CID 2247126) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine
PubChem CID2247126
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Nametrans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine
SMILESCOCCCN[C@H]1CCC[C@H](C)C1
InChIInChI=1S/C11H23NO/c1-10-5-3-6-11(9-10)12-7-4-8-13-2/h10-12H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyCHVSKJXXEAHNKD-QWRGUYRKSA-N
XLogP2.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine?
The IUPAC name of trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine (CID 2247126) is trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine.
What is the SMILES notation for trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine?
The canonical SMILES for trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine is COCCCN[C@H]1CCC[C@H](C)C1.
What is the InChIKey of trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine?
The InChIKey is CHVSKJXXEAHNKD-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H23NO/c1-10-5-3-6-11(9-10)12-7-4-8-13-2/h10-12H,3-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine?
trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine has a molecular weight of 185.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-(3-methoxypropyl)-3-methylcyclohexan-1-amine is sourced from PubChem (CID 2247126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).