N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride

C24H35ClN2O — CID 70425785

IUPACN-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride
SMILESCC(C)COc1cccc(C(NC(C)CN2CCCC2)c2ccccc2)c1.Cl
InChIInChI=1S/C24H34N2O.ClH/c1-19(2)18-27-23-13-9-12-22(16-23)24(21-10-5-4-6-11-21)25-20(3)17-26-14-7-8-15-26;/h4-6,9-13,16,19-20,24-25H,7-8,14-15,17-18H2,1-3H3;1H
InChIKeyVJBBTWFERHSJCV-UHFFFAOYSA-N
MW403.01 g/mol
LogP5.31
Rot. Bonds9

About N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride

N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride (PubChem CID 70425785) has the molecular formula C24H35ClN2O and a molecular weight of 403.01 g/mol. Its IUPAC name is N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride
PubChem CID70425785
Molecular FormulaC24H35ClN2O
Molecular Weight403.01 g/mol
Exact Mass402.24
IUPAC NameN-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride
SMILESCC(C)COc1cccc(C(NC(C)CN2CCCC2)c2ccccc2)c1.Cl
InChIInChI=1S/C24H34N2O.ClH/c1-19(2)18-27-23-13-9-12-22(16-23)24(21-10-5-4-6-11-21)25-20(3)17-26-14-7-8-15-26;/h4-6,9-13,16,19-20,24-25H,7-8,14-15,17-18H2,1-3H3;1H
InChIKeyVJBBTWFERHSJCV-UHFFFAOYSA-N
XLogP5.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.01
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methoxy-1-phenylethyl)-1-pyrrolidin-1-ylpropan-2-amine
CID 103464122
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
1-(3-methoxyphenyl)-2-(1-pyrrolidin-1-ylpropan-2-ylamino)ethanol
CID 78966951
1-[2-(3-propan-2-ylphenoxy)ethyl]pyrrolidine
CID 869541
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-(3-chlorophenyl)-N-(1-piperidin-1-ylpropan-2-yl)propan-1-amine
CID 43749137
N-methyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 60883623
2-(phenoxymethyl)-3-pyrrolidin-1-ylpropan-1-ol;hydrobromide
CID 67700058
(1R)-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanol
CID 78934419
N-[1-(3-bromophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749141

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride?
The IUPAC name of N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride (CID 70425785) is N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride.
What is the SMILES notation for N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride?
The canonical SMILES for N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride is CC(C)COc1cccc(C(NC(C)CN2CCCC2)c2ccccc2)c1.Cl.
What is the InChIKey of N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride?
The InChIKey is VJBBTWFERHSJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O.ClH/c1-19(2)18-27-23-13-9-12-22(16-23)24(21-10-5-4-6-11-21)25-20(3)17-26-14-7-8-15-26;/h4-6,9-13,16,19-20,24-25H,7-8,14-15,17-18H2,1-3H3;1H.
What are the key properties of N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride?
N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride has a molecular weight of 403.01 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropoxy)phenyl]-phenylmethyl]-1-pyrrolidin-1-ylpropan-2-amine;hydrochloride is sourced from PubChem (CID 70425785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).