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

C21H35ClN2O3 — CID 161264046

IUPAC(1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride
SMILESCOc1ccc(CCCN[C@H]2CCCCC2N2CCOCC2)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/t18-,19?;/m0./s1
InChIKeyIWNZRSRZIFRVOU-HMEPSURWSA-N
MW398.98 g/mol
LogP3.29
Rot. Bonds8

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

(1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride (PubChem CID 161264046) has the molecular formula C21H35ClN2O3 and a molecular weight of 398.98 g/mol. Its IUPAC name is (1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride
PubChem CID161264046
Molecular FormulaC21H35ClN2O3
Molecular Weight398.98 g/mol
Exact Mass398.23
IUPAC Name(1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride
SMILESCOc1ccc(CCCN[C@H]2CCCCC2N2CCOCC2)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/t18-,19?;/m0./s1
InChIKeyIWNZRSRZIFRVOU-HMEPSURWSA-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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Related Compounds

N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride
CID 134137504
(1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine
CID 58952610
4-[(2S)-2-[3-(3,4-dimethoxyphenyl)propoxy]cyclohexyl]morpholine
CID 58648750
N-[2-(3,4-dimethoxyphenyl)ethyl]oxan-4-amine
CID 43608339
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclopentan-1-amine
CID 65046529
N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine
CID 65076929
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid
CID 171324459
2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-2-(oxan-4-yl)acetamide
CID 120790284
N-[3-(3,4-dimethoxyphenyl)propyl]-2,5-dimethylpyrrolidine-1-carboxamide
CID 136514338
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 2978951
4-[3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propyl]morpholine
CID 170870265

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride?
The IUPAC name of (1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride (CID 161264046) is (1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride?
The canonical SMILES for (1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride is COc1ccc(CCCN[C@H]2CCCCC2N2CCOCC2)cc1OC.Cl.
What is the InChIKey of (1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride?
The InChIKey is IWNZRSRZIFRVOU-HMEPSURWSA-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/t18-,19?;/m0./s1.
What are the key properties of (1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride?
(1S)-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 (1S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-morpholin-4-ylcyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 161264046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).