3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline

C18H21BrN2 — CID 107582113

IUPAC3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
SMILESCc1cc(Br)cc(NCc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C18H21BrN2/c1-14-10-16(19)12-17(11-14)20-13-15-4-6-18(7-5-15)21-8-2-3-9-21/h4-7,10-12,20H,2-3,8-9,13H2,1H3
InChIKeyXGGHGRGPTNKCQP-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.97
Rot. Bonds4

About 3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline

3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline (PubChem CID 107582113) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
PubChem CID107582113
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
SMILESCc1cc(Br)cc(NCc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C18H21BrN2/c1-14-10-16(19)12-17(11-14)20-13-15-4-6-18(7-5-15)21-8-2-3-9-21/h4-7,10-12,20H,2-3,8-9,13H2,1H3
InChIKeyXGGHGRGPTNKCQP-UHFFFAOYSA-N
XLogP4.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104938204
N-[(3-methylphenyl)methyl]-4-piperidin-1-ylaniline
CID 39380681
3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline
CID 107582087
1-(3-bromo-5-methylphenyl)pyrrolidine
CID 53216985
2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 107630649
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
4-[(4-piperidin-1-ylanilino)methyl]aniline
CID 83949136
3-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43762165
2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43766097
4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol
CID 43732176
N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 66472010
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
CID 107678054

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
The IUPAC name of 3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline (CID 107582113) is 3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline is Cc1cc(Br)cc(NCc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of 3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
The InChIKey is XGGHGRGPTNKCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-14-10-16(19)12-17(11-14)20-13-15-4-6-18(7-5-15)21-8-2-3-9-21/h4-7,10-12,20H,2-3,8-9,13H2,1H3.
What are the key properties of 3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline has a molecular weight of 345.28 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 107582113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).