3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C14H19Cl3N2 — CID 119927603

IUPAC3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.Clc1ccc(CN2CCC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C14H18Cl2N2.ClH/c15-13-4-1-10(7-14(13)16)8-18-6-5-11-2-3-12(9-18)17-11;/h1,4,7,11-12,17H,2-3,5-6,8-9H2;1H
InChIKeyNNWZLFDMNKFHAR-UHFFFAOYSA-N
MW321.68 g/mol
LogP3.74
Rot. Bonds2

About 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119927603) has the molecular formula C14H19Cl3N2 and a molecular weight of 321.68 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119927603
Molecular FormulaC14H19Cl3N2
Molecular Weight321.68 g/mol
Exact Mass320.06
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.Clc1ccc(CN2CCC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C14H18Cl2N2.ClH/c15-13-4-1-10(7-14(13)16)8-18-6-5-11-2-3-12(9-18)17-11;/h1,4,7,11-12,17H,2-3,5-6,8-9H2;1H
InChIKeyNNWZLFDMNKFHAR-UHFFFAOYSA-N
XLogP3.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.68
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491207
3-[(3-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927254
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
CID 115313676
[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 129367742
1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 11382802
3-[(2-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927319
3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927636
3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120842158
3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841988
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314484
3-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841985

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119927603) is 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.Clc1ccc(CN2CCC3CCC(C2)N3)cc1Cl.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is NNWZLFDMNKFHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2.ClH/c15-13-4-1-10(7-14(13)16)8-18-6-5-11-2-3-12(9-18)17-11;/h1,4,7,11-12,17H,2-3,5-6,8-9H2;1H.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 321.68 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119927603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).