N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride

C21H35ClN2O3 — CID 134137504

IUPACN-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride
SMILESCOc1ccc(CCCNC2CCCCC2N2CCOCC2)cc1OC.Cl
InChIInChI=1S/C21H34N2O3.ClH/c1-24-20-10-9-17(16-21(20)25-2)6-5-11-22-18-7-3-4-8-19(18)23-12-14-26-15-13-23;/h9-10,16,18-19,22H,3-8,11-15H2,1-2H3;1H
InChIKeyIWNZRSRZIFRVOU-UHFFFAOYSA-N
MW398.98 g/mol
LogP3.29
Rot. Bonds8

About N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride

N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride (PubChem CID 134137504) has the molecular formula C21H35ClN2O3 and a molecular weight of 398.98 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride
PubChem CID134137504
Molecular FormulaC21H35ClN2O3
Molecular Weight398.98 g/mol
Exact Mass398.23
IUPAC NameN-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride
SMILESCOc1ccc(CCCNC2CCCCC2N2CCOCC2)cc1OC.Cl
InChIInChI=1S/C21H34N2O3.ClH/c1-24-20-10-9-17(16-21(20)25-2)6-5-11-22-18-7-3-4-8-19(18)23-12-14-26-15-13-23;/h9-10,16,18-19,22H,3-8,11-15H2,1-2H3;1H
InChIKeyIWNZRSRZIFRVOU-UHFFFAOYSA-N
XLogP3.29
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.98
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride (CID 134137504) is N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride is COc1ccc(CCCNC2CCCCC2N2CCOCC2)cc1OC.Cl.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride?
The InChIKey is IWNZRSRZIFRVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3.ClH/c1-24-20-10-9-17(16-21(20)25-2)6-5-11-22-18-7-3-4-8-19(18)23-12-14-26-15-13-23;/h9-10,16,18-19,22H,3-8,11-15H2,1-2H3;1H.
What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride?
N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride has a molecular weight of 398.98 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 134137504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).