9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

C20H31ClN2O — CID 120989321

IUPAC9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCc1cc(C)cc(C(C)NC(=O)C2CC3CCCC(C2)C3N)c1.Cl
InChIInChI=1S/C20H30N2O.ClH/c1-12-7-13(2)9-17(8-12)14(3)22-20(23)18-10-15-5-4-6-16(11-18)19(15)21;/h7-9,14-16,18-19H,4-6,10-11,21H2,1-3H3,(H,22,23);1H
InChIKeyKUCWYDKESFCEFB-UHFFFAOYSA-N
MW350.93 g/mol
LogP4.06
Rot. Bonds3

About 9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (PubChem CID 120989321) has the molecular formula C20H31ClN2O and a molecular weight of 350.93 g/mol. Its IUPAC name is 9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
PubChem CID120989321
Molecular FormulaC20H31ClN2O
Molecular Weight350.93 g/mol
Exact Mass350.21
IUPAC Name9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCc1cc(C)cc(C(C)NC(=O)C2CC3CCCC(C2)C3N)c1.Cl
InChIInChI=1S/C20H30N2O.ClH/c1-12-7-13(2)9-17(8-12)14(3)22-20(23)18-10-15-5-4-6-16(11-18)19(15)21;/h7-9,14-16,18-19H,4-6,10-11,21H2,1-3H3,(H,22,23);1H
InChIKeyKUCWYDKESFCEFB-UHFFFAOYSA-N
XLogP4.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.93
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119778488
9-amino-N-propan-2-ylbicyclo[3.3.1]nonane-3-carboxamide
CID 120983266
9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120984029
9-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985595
9-amino-N-[1-(1H-pyrazol-4-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120993566
9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991008
9-amino-N-[1-(1-benzofuran-2-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983901
9-amino-N-[2-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120990611
9-amino-N-(3-phenylbutan-2-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120991629
methyl (2S)-2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]propanoate
CID 120985037
9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991486
3-amino-N-[1-(4-methylphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119705788

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The IUPAC name of 9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (CID 120989321) is 9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.
What is the SMILES notation for 9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The canonical SMILES for 9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is Cc1cc(C)cc(C(C)NC(=O)C2CC3CCCC(C2)C3N)c1.Cl.
What is the InChIKey of 9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The InChIKey is KUCWYDKESFCEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O.ClH/c1-12-7-13(2)9-17(8-12)14(3)22-20(23)18-10-15-5-4-6-16(11-18)19(15)21;/h7-9,14-16,18-19H,4-6,10-11,21H2,1-3H3,(H,22,23);1H.
What are the key properties of 9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride has a molecular weight of 350.93 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is sourced from PubChem (CID 120989321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).