[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

C14H20N2O2 — CID 124611915

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@@H](CN)C2)cc1
InChIInChI=1S/C14H20N2O2/c1-18-10-11-2-4-13(5-3-11)14(17)16-7-6-12(8-15)9-16/h2-5,12H,6-10,15H2,1H3/t12-/m0/s1
InChIKeyDLQHGNDMEUWMFI-LBPRGKRZSA-N
MW248.33 g/mol
LogP1.25
Rot. Bonds4

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (PubChem CID 124611915) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
PubChem CID124611915
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@@H](CN)C2)cc1
InChIInChI=1S/C14H20N2O2/c1-18-10-11-2-4-13(5-3-11)14(17)16-7-6-12(8-15)9-16/h2-5,12H,6-10,15H2,1H3/t12-/m0/s1
InChIKeyDLQHGNDMEUWMFI-LBPRGKRZSA-N
XLogP1.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-hydroxyethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 115746439
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 79029485
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-tert-butylphenoxy)methyl]phenyl]methanone
CID 119483396
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546036
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546035
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methanone;hydrochloride
CID 119486917
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
N-cyclopropyl-4-(methoxymethyl)-N-[1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]benzamide
CID 71912388
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
[4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone
CID 119423276

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (CID 124611915) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is COCc1ccc(C(=O)N2CC[C@@H](CN)C2)cc1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The InChIKey is DLQHGNDMEUWMFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-18-10-11-2-4-13(5-3-11)14(17)16-7-6-12(8-15)9-16/h2-5,12H,6-10,15H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone has a molecular weight of 248.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 124611915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).