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

C18H27ClN2O — CID 120843930

IUPAC9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.c1cc(OCC2CC2)ccc1CN1C2CCNCC1CC2
InChIInChI=1S/C18H26N2O.ClH/c1-2-15(1)13-21-18-7-3-14(4-8-18)12-20-16-5-6-17(20)11-19-10-9-16;/h3-4,7-8,15-17,19H,1-2,5-6,9-13H2;1H
InChIKeyINZKMFZQMMDTMX-UHFFFAOYSA-N
MW322.88 g/mol
LogP3.22
Rot. Bonds5

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

9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120843930) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120843930
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.c1cc(OCC2CC2)ccc1CN1C2CCNCC1CC2
InChIInChI=1S/C18H26N2O.ClH/c1-2-15(1)13-21-18-7-3-14(4-8-18)12-20-16-5-6-17(20)11-19-10-9-16;/h3-4,7-8,15-17,19H,1-2,5-6,9-13H2;1H
InChIKeyINZKMFZQMMDTMX-UHFFFAOYSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,6R)-9-[(4-propoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 98295740
(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
CID 51893403
8-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 58946811
1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-pyridin-4-ylpiperazine
CID 120910181
1-(chloromethyl)-4-[[4-[[4-(chloromethyl)phenoxy]methyl]cyclohexyl]methoxy]benzene
CID 22416597
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120966790
9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843894
4-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
CID 23724366
1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120846431
9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843988
4-[(4-benzylphenoxy)methyl]piperidine
CID 23722975

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120843930) is 9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.c1cc(OCC2CC2)ccc1CN1C2CCNCC1CC2.
What is the InChIKey of 9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is INZKMFZQMMDTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.ClH/c1-2-15(1)13-21-18-7-3-14(4-8-18)12-20-16-5-6-17(20)11-19-10-9-16;/h3-4,7-8,15-17,19H,1-2,5-6,9-13H2;1H.
What are the key properties of 9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 322.88 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120843930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).