9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine

C18H27ClN2 — CID 62714698

IUPAC9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCCNC1CC2CCCC(C1)N2c1ccc(Cl)cc1C
InChIInChI=1S/C18H27ClN2/c1-3-9-20-15-11-16-5-4-6-17(12-15)21(16)18-8-7-14(19)10-13(18)2/h7-8,10,15-17,20H,3-6,9,11-12H2,1-2H3
InChIKeyZMUBKQKAUZFOCG-UHFFFAOYSA-N
MW306.88 g/mol
LogP4.54
Rot. Bonds4

About 9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine

9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 62714698) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID62714698
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCCNC1CC2CCCC(C1)N2c1ccc(Cl)cc1C
InChIInChI=1S/C18H27ClN2/c1-3-9-20-15-11-16-5-4-6-17(12-15)21(16)18-8-7-14(19)10-13(18)2/h7-8,10,15-17,20H,3-6,9,11-12H2,1-2H3
InChIKeyZMUBKQKAUZFOCG-UHFFFAOYSA-N
XLogP4.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(4-chloro-2-methylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739651
9-(4-chloro-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714697
9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 81256584
8-(2,4-dimethylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739794
9-(5-fluoro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714679
8-(4-chloro-2-methylphenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739478
9-(2,3-dimethylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714500
9-(2,3-difluorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713644
9-(2-bromo-5-fluorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107639383
8-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62739477
9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107646036
9-(2-methoxyphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713435

Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 62714698) is 9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine is CCCNC1CC2CCCC(C1)N2c1ccc(Cl)cc1C.
What is the InChIKey of 9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is ZMUBKQKAUZFOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-3-9-20-15-11-16-5-4-6-17(12-15)21(16)18-8-7-14(19)10-13(18)2/h7-8,10,15-17,20H,3-6,9,11-12H2,1-2H3.
What are the key properties of 9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 306.88 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 62714698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).