5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline

C12H17BrN2 — CID 115208623

IUPAC5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
SMILESCc1ccc(Br)cc1NCC1CCNC1
InChIInChI=1S/C12H17BrN2/c1-9-2-3-11(13)6-12(9)15-8-10-4-5-14-7-10/h2-3,6,10,14-15H,4-5,7-8H2,1H3
InChIKeyPMTMUCXMHSVYPB-UHFFFAOYSA-N
MW269.19 g/mol
LogP2.78
Rot. Bonds3

About 5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline

5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline (PubChem CID 115208623) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
PubChem CID115208623
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
SMILESCc1ccc(Br)cc1NCC1CCNC1
InChIInChI=1S/C12H17BrN2/c1-9-2-3-11(13)6-12(9)15-8-10-4-5-14-7-10/h2-3,6,10,14-15H,4-5,7-8H2,1H3
InChIKeyPMTMUCXMHSVYPB-UHFFFAOYSA-N
XLogP2.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720902
5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline
CID 115238286
5-tert-butyl-2-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209791
4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile
CID 80555575
4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115047377
2-methyl-N-(piperidin-4-ylmethyl)-5-propan-2-ylaniline
CID 115209825
2,3,5,6-tetramethyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208554
2-methyl-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)aniline
CID 79708126
4-tert-butyl-2,6-dimethyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208583
3-bromo-4-methyl-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine
CID 106876197
2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 115209713
5-bromo-2-(piperidin-3-ylmethylamino)benzamide
CID 114893913

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline (CID 115208623) is 5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline is Cc1ccc(Br)cc1NCC1CCNC1.
What is the InChIKey of 5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline?
The InChIKey is PMTMUCXMHSVYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-9-2-3-11(13)6-12(9)15-8-10-4-5-14-7-10/h2-3,6,10,14-15H,4-5,7-8H2,1H3.
What are the key properties of 5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline?
5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline has a molecular weight of 269.19 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline is sourced from PubChem (CID 115208623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).