[9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride

C21H34ClN3O3 — CID 67499299

IUPAC[9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride
SMILESCOc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCN.Cl
InChIInChI=1S/C21H33N3O3.ClH/c1-15-8-9-20(27-2)19(12-15)24(21(25)26)18-13-16-6-5-7-17(14-18)23(16)11-4-3-10-22;/h8-9,12,16-18H,3-7,10-11,13-14,22H2,1-2H3,(H,25,26);1H
InChIKeyPGDWXHXIPQJTHH-UHFFFAOYSA-N
MW411.97 g/mol
LogP4.03
Rot. Bonds7

About [9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride

[9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride (PubChem CID 67499299) has the molecular formula C21H34ClN3O3 and a molecular weight of 411.97 g/mol. Its IUPAC name is [9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride.

Molecular Properties

Compound Name[9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride
PubChem CID67499299
Molecular FormulaC21H34ClN3O3
Molecular Weight411.97 g/mol
Exact Mass411.23
IUPAC Name[9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride
SMILESCOc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCN.Cl
InChIInChI=1S/C21H33N3O3.ClH/c1-15-8-9-20(27-2)19(12-15)24(21(25)26)18-13-16-6-5-7-17(14-18)23(16)11-4-3-10-22;/h8-9,12,16-18H,3-7,10-11,13-14,22H2,1-2H3,(H,25,26);1H
InChIKeyPGDWXHXIPQJTHH-UHFFFAOYSA-N
XLogP4.03
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.97
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
CID 67501915
[9-[4-[(4-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
CID 67498927
[9-[6-[(4-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
CID 67498767
[9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
CID 67498949
[9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid
CID 67498270
[9-[6-[(3-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid
CID 67498134
N-(3-aminopropyl)-N-cyclopentyl-2-methoxy-5-methylbenzamide
CID 62504725
N'-(2-methoxy-5-methylphenyl)-N'-methylbutane-1,4-diamine
CID 94259004
6-amino-1-(2-methoxy-5-methylphenyl)hexan-2-one
CID 116572089
4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 62154973
2-amino-3-(2-methoxy-N,5-dimethylanilino)propanoic acid
CID 115240536
N-(9-butyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dimethoxybenzamide
CID 654699

Frequently Asked Questions

What is the IUPAC name of [9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride?
The IUPAC name of [9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride (CID 67499299) is [9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride.
What is the SMILES notation for [9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride?
The canonical SMILES for [9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride is COc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCN.Cl.
What is the InChIKey of [9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride?
The InChIKey is PGDWXHXIPQJTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.ClH/c1-15-8-9-20(27-2)19(12-15)24(21(25)26)18-13-16-6-5-7-17(14-18)23(16)11-4-3-10-22;/h8-9,12,16-18H,3-7,10-11,13-14,22H2,1-2H3,(H,25,26);1H.
What are the key properties of [9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride?
[9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride has a molecular weight of 411.97 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride is sourced from PubChem (CID 67499299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).