2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone

C14H19BrN2O2 — CID 112684699

IUPAC2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(CNCC(=O)N2CCCC2)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-19-13-5-4-11(8-12(13)15)9-16-10-14(18)17-6-2-3-7-17/h4-5,8,16H,2-3,6-7,9-10H2,1H3
InChIKeyMHRHOWHMPSNDPD-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.17
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone

2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 112684699) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID112684699
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(CNCC(=O)N2CCCC2)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-19-13-5-4-11(8-12(13)15)9-16-10-14(18)17-6-2-3-7-17/h4-5,8,16H,2-3,6-7,9-10H2,1H3
InChIKeyMHRHOWHMPSNDPD-UHFFFAOYSA-N
XLogP2.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113255289
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581308
2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103581539
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylamino]ethanone
CID 28575460
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657
2-[[3-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylethanone
CID 54896178
2-[(2-methoxy-4-pyridinyl)methylamino]-1-piperidin-1-ylethanone
CID 62990090
2-[(2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 28570278
N-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypiperidine-1-carboxamide
CID 110922318
1-(azepan-1-yl)-2-[(2-methoxyphenyl)methylamino]ethanone
CID 28570429
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone (CID 112684699) is 2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone is COc1ccc(CNCC(=O)N2CCCC2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is MHRHOWHMPSNDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-19-13-5-4-11(8-12(13)15)9-16-10-14(18)17-6-2-3-7-17/h4-5,8,16H,2-3,6-7,9-10H2,1H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 327.22 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 112684699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).