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

C14H22BrN3O — CID 102814107

IUPAC1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1cc(Br)cc(CN)c1
InChIInChI=1S/C14H22BrN3O/c1-17(2)8-13-6-14(19)9-18(13)12-4-10(7-16)3-11(15)5-12/h3-5,13-14,19H,6-9,16H2,1-2H3
InChIKeyPNXCPYAKNQGGPR-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.41
Rot. Bonds4

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

1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 102814107) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID102814107
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1cc(Br)cc(CN)c1
InChIInChI=1S/C14H22BrN3O/c1-17(2)8-13-6-14(19)9-18(13)12-4-10(7-16)3-11(15)5-12/h3-5,13-14,19H,6-9,16H2,1-2H3
InChIKeyPNXCPYAKNQGGPR-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 102814107) is 1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1c1cc(Br)cc(CN)c1.
What is the InChIKey of 1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is PNXCPYAKNQGGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-17(2)8-13-6-14(19)9-18(13)12-4-10(7-16)3-11(15)5-12/h3-5,13-14,19H,6-9,16H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 328.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 102814107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).