4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine

C19H27NO2 — CID 86634678

IUPAC4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine
SMILESCOCC#CC1(OC)CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C19H27NO2/c1-20(2)19(17-9-6-5-7-10-17)14-12-18(22-4,13-15-19)11-8-16-21-3/h5-7,9-10H,12-16H2,1-4H3
InChIKeyCBYBNUNWHMFSAG-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.05
Rot. Bonds4

About 4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine

4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine (PubChem CID 86634678) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine.

Molecular Properties

Compound Name4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine
PubChem CID86634678
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine
SMILESCOCC#CC1(OC)CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C19H27NO2/c1-20(2)19(17-9-6-5-7-10-17)14-12-18(22-4,13-15-19)11-8-16-21-3/h5-7,9-10H,12-16H2,1-4H3
InChIKeyCBYBNUNWHMFSAG-UHFFFAOYSA-N
XLogP3.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine?
The IUPAC name of 4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine (CID 86634678) is 4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine.
What is the SMILES notation for 4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine?
The canonical SMILES for 4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine is COCC#CC1(OC)CCC(c2ccccc2)(N(C)C)CC1.
What is the InChIKey of 4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine?
The InChIKey is CBYBNUNWHMFSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-20(2)19(17-9-6-5-7-10-17)14-12-18(22-4,13-15-19)11-8-16-21-3/h5-7,9-10H,12-16H2,1-4H3.
What are the key properties of 4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine?
4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine has a molecular weight of 301.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine is sourced from PubChem (CID 86634678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).