4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline

C15H23BrN2 — CID 107083460

IUPAC4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
SMILESCc1cc(N(C)CC2CCN(C)C2)ccc1CBr
InChIInChI=1S/C15H23BrN2/c1-12-8-15(5-4-14(12)9-16)18(3)11-13-6-7-17(2)10-13/h4-5,8,13H,6-7,9-11H2,1-3H3
InChIKeyHTMYQJJDUXSPRL-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.28
Rot. Bonds4

About 4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline

4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline (PubChem CID 107083460) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
PubChem CID107083460
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
SMILESCc1cc(N(C)CC2CCN(C)C2)ccc1CBr
InChIInChI=1S/C15H23BrN2/c1-12-8-15(5-4-14(12)9-16)18(3)11-13-6-7-17(2)10-13/h4-5,8,13H,6-7,9-11H2,1-3H3
InChIKeyHTMYQJJDUXSPRL-UHFFFAOYSA-N
XLogP3.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminopropyl)-N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 63793652
2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzaldehyde
CID 55171627
N-methyl-4-[1-(methylamino)ethyl]-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 63275836
4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 63276067
4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline
CID 62129636
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
3-N,5-dimethyl-3-N-[(1-methylpyrrolidin-3-yl)methyl]benzene-1,3-diamine
CID 112647771
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroquinolin-6-amine
CID 81215098
[4-bromo-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]methanol
CID 63273878
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 63274111
4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 107083438
4-(2-aminopropyl)-N-(cyclobutylmethyl)-N,3-dimethylaniline
CID 63794504

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The IUPAC name of 4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline (CID 107083460) is 4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline.
What is the SMILES notation for 4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The canonical SMILES for 4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline is Cc1cc(N(C)CC2CCN(C)C2)ccc1CBr.
What is the InChIKey of 4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The InChIKey is HTMYQJJDUXSPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-12-8-15(5-4-14(12)9-16)18(3)11-13-6-7-17(2)10-13/h4-5,8,13H,6-7,9-11H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline has a molecular weight of 311.27 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline is sourced from PubChem (CID 107083460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).