(1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine

C11H23NO — CID 96732311

IUPAC(1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine
SMILESCOCCN[C@H]1CC[C@H](C)[C@@H](C)C1
InChIInChI=1S/C11H23NO/c1-9-4-5-11(8-10(9)2)12-6-7-13-3/h9-12H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyXTKHNZNHSKCPLI-DCAQKATOSA-N
MW185.31 g/mol
LogP2.05
Rot. Bonds4

About (1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine

(1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine (PubChem CID 96732311) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is (1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name(1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine
PubChem CID96732311
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name(1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine
SMILESCOCCN[C@H]1CC[C@H](C)[C@@H](C)C1
InChIInChI=1S/C11H23NO/c1-9-4-5-11(8-10(9)2)12-6-7-13-3/h9-12H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyXTKHNZNHSKCPLI-DCAQKATOSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.05
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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Related Compounds

cis-(1R,3S)-N-(2-methoxyethyl)-3-methylcyclopentan-1-amine
CID 95368704
3-[[(1S,3S,4R)-3,4-dimethylcyclohexyl]amino]propan-1-ol
CID 97030264
N-(2-methoxyethyl)-4-methylcycloheptan-1-amine
CID 65081207
3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine
CID 75508869
N-(3,4-dimethylcyclohexyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 64746812
N-(2-methoxyethyl)cycloheptanamine
CID 22484521
5-[(3,4-dimethylcyclohexyl)amino]pentan-1-ol
CID 64741111
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]cyclopropanamine
CID 104560665
3,4-dimethyl-N-[(4-methylcyclohexyl)methyl]cyclohexan-1-amine
CID 64745632
N-(3,4-dimethylcyclohexyl)-2-(2-methoxyethoxy)acetamide
CID 113428949
3,4-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]cyclohexan-1-amine
CID 64746013
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylcyclohexan-1-amine
CID 113426900

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine?
The IUPAC name of (1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine (CID 96732311) is (1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for (1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine?
The canonical SMILES for (1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine is COCCN[C@H]1CC[C@H](C)[C@@H](C)C1.
What is the InChIKey of (1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine?
The InChIKey is XTKHNZNHSKCPLI-DCAQKATOSA-N. The full InChI is InChI=1S/C11H23NO/c1-9-4-5-11(8-10(9)2)12-6-7-13-3/h9-12H,4-8H2,1-3H3/t9-,10-,11-/m0/s1.
What are the key properties of (1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine?
(1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine has a molecular weight of 185.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-(2-methoxyethyl)-3,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 96732311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).