[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone

C16H23BrN2O3 — CID 124611529

IUPAC[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone
SMILESCCCOc1c(Br)cc(C(=O)N2CC[C@H](CN)C2)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-3-6-22-15-13(17)7-12(8-14(15)21-2)16(20)19-5-4-11(9-18)10-19/h7-8,11H,3-6,9-10,18H2,1-2H3/t11-/m1/s1
InChIKeyCDPFUHVYBORYNI-LLVKDONJSA-N
MW371.28 g/mol
LogP2.67
Rot. Bonds6

About [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone

[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone (PubChem CID 124611529) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone
PubChem CID124611529
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone
SMILESCCCOc1c(Br)cc(C(=O)N2CC[C@H](CN)C2)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-3-6-22-15-13(17)7-12(8-14(15)21-2)16(20)19-5-4-11(9-18)10-19/h7-8,11H,3-6,9-10,18H2,1-2H3/t11-/m1/s1
InChIKeyCDPFUHVYBORYNI-LLVKDONJSA-N
XLogP2.67
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119518451
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119484252
[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 119485915
(3-bromo-5-methoxy-4-propoxyphenyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 55884501
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
(3-bromo-4-ethoxy-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119634884
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
(3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119394773
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone?
The IUPAC name of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone (CID 124611529) is [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone.
What is the SMILES notation for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone?
The canonical SMILES for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone is CCCOc1c(Br)cc(C(=O)N2CC[C@H](CN)C2)cc1OC.
What is the InChIKey of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone?
The InChIKey is CDPFUHVYBORYNI-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-3-6-22-15-13(17)7-12(8-14(15)21-2)16(20)19-5-4-11(9-18)10-19/h7-8,11H,3-6,9-10,18H2,1-2H3/t11-/m1/s1.
What are the key properties of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone?
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone has a molecular weight of 371.28 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone is sourced from PubChem (CID 124611529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).