N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine

C14H21BrN2 — CID 115876249

IUPACN-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
SMILESCc1ccc(CNCC2CCN(C)C2)cc1Br
InChIInChI=1S/C14H21BrN2/c1-11-3-4-12(7-14(11)15)8-16-9-13-5-6-17(2)10-13/h3-4,7,13,16H,5-6,8-10H2,1-2H3
InChIKeyXBCMNSKBWLNGFN-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.80
Rot. Bonds4

About N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine

N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine (PubChem CID 115876249) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
PubChem CID115876249
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
SMILESCc1ccc(CNCC2CCN(C)C2)cc1Br
InChIInChI=1S/C14H21BrN2/c1-11-3-4-12(7-14(11)15)8-16-9-13-5-6-17(2)10-13/h3-4,7,13,16H,5-6,8-10H2,1-2H3
InChIKeyXBCMNSKBWLNGFN-UHFFFAOYSA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine
CID 167841675
N-[(4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 60855729
N-[(3-bromophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 60856573
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 60855920
N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine
CID 113344536
2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol
CID 114515226
2-methoxy-5-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]phenol
CID 54927262
1-(1-methylpyrrolidin-3-yl)-N-[(4-trimethylsilylphenyl)methyl]methanamine
CID 103437599
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
1-(1-methylpyrrolidin-3-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]methanamine
CID 60855756
N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 66474652
1-(1-methylpyrrolidin-3-yl)-N-[(1-methylpyrrol-3-yl)methyl]methanamine
CID 66400440

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine (CID 115876249) is N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine is Cc1ccc(CNCC2CCN(C)C2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine?
The InChIKey is XBCMNSKBWLNGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-11-3-4-12(7-14(11)15)8-16-9-13-5-6-17(2)10-13/h3-4,7,13,16H,5-6,8-10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine?
N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine has a molecular weight of 297.24 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 115876249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).