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

C14H18Cl2N2 — CID 81491207

IUPAC3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESClc1ccc(CN2CCC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C14H18Cl2N2/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
InChIKeyMRAYCBKMKKRHBC-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.32
Rot. Bonds2

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

3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 81491207) has the molecular formula C14H18Cl2N2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID81491207
Molecular FormulaC14H18Cl2N2
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESClc1ccc(CN2CCC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C14H18Cl2N2/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
InChIKeyMRAYCBKMKKRHBC-UHFFFAOYSA-N
XLogP3.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.32
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;hydrochloride
CID 119927603
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
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314484
1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79879309
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 81491207) is 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane is Clc1ccc(CN2CCC3CCC(C2)N3)cc1Cl.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is MRAYCBKMKKRHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2/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.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 285.22 g/mol, XLogP of 3.32, 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 is sourced from PubChem (CID 81491207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).