[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride

C13H17ClF2N2O2 — CID 119483399

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C13H16F2N2O2.ClH/c14-13(15)19-11-3-1-10(2-4-11)12(18)17-6-5-9(7-16)8-17;/h1-4,9,13H,5-8,16H2;1H
InChIKeyIQAYCRGDSLAHIH-UHFFFAOYSA-N
MW306.74 g/mol
LogP2.13
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride (PubChem CID 119483399) has the molecular formula C13H17ClF2N2O2 and a molecular weight of 306.74 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride
PubChem CID119483399
Molecular FormulaC13H17ClF2N2O2
Molecular Weight306.74 g/mol
Exact Mass306.09
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C13H16F2N2O2.ClH/c14-13(15)19-11-3-1-10(2-4-11)12(18)17-6-5-9(7-16)8-17;/h1-4,9,13H,5-8,16H2;1H
InChIKeyIQAYCRGDSLAHIH-UHFFFAOYSA-N
XLogP2.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(chloromethyl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 63397857
[4-(difluoromethoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251080
(4-chloropiperidin-1-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 63390547
[3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 115969439
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid
CID 64605420
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
[4-(difluoromethoxy)phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559882
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119485486
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124611915

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride (CID 119483399) is [3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride is Cl.NCC1CCN(C(=O)c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride?
The InChIKey is IQAYCRGDSLAHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2.ClH/c14-13(15)19-11-3-1-10(2-4-11)12(18)17-6-5-9(7-16)8-17;/h1-4,9,13H,5-8,16H2;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride has a molecular weight of 306.74 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119483399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).