1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C14H22BrN3O — CID 115557231

IUPAC1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1Cc1ccc(Br)c(N)c1
InChIInChI=1S/C14H22BrN3O/c1-17(2)8-11-6-12(19)9-18(11)7-10-3-4-13(15)14(16)5-10/h3-5,11-12,19H,6-9,16H2,1-2H3
InChIKeyBKQQTLIEUKLGAD-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.53
Rot. Bonds4

About 1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 115557231) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID115557231
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1Cc1ccc(Br)c(N)c1
InChIInChI=1S/C14H22BrN3O/c1-17(2)8-11-6-12(19)9-18(11)7-10-3-4-13(15)14(16)5-10/h3-5,11-12,19H,6-9,16H2,1-2H3
InChIKeyBKQQTLIEUKLGAD-UHFFFAOYSA-N
XLogP1.53
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 82930921
1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 112646208
2-[4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 105346086
5-[(dimethylamino)methyl]-1-[(2-hydrazinyl-4-pyridinyl)methyl]pyrrolidin-3-ol
CID 66052532
1-[(5-bromo-2-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66051648
1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 104808936
1-[4-(aminomethyl)-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 82793756
5-[(dimethylamino)methyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-3-ol
CID 66051669
1-(4-amino-3-bromophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66057372
1-(3-amino-5-bromo-4-pyridinyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 103518270
[1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102777799
2-[2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 115462954

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 115557231) is 1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1Cc1ccc(Br)c(N)c1.
What is the InChIKey of 1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is BKQQTLIEUKLGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-17(2)8-11-6-12(19)9-18(11)7-10-3-4-13(15)14(16)5-10/h3-5,11-12,19H,6-9,16H2,1-2H3.
What are the key properties of 1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 328.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-bromophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 115557231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).