2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine

C15H24BrN — CID 65011843

IUPAC2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
SMILESCc1cccc(CN(C)CC(CBr)C(C)C)c1
InChIInChI=1S/C15H24BrN/c1-12(2)15(9-16)11-17(4)10-14-7-5-6-13(3)8-14/h5-8,12,15H,9-11H2,1-4H3
InChIKeyUNXCMSHIZDTFMO-UHFFFAOYSA-N
MW298.27 g/mol
LogP4.09
Rot. Bonds6

About 2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine

2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine (PubChem CID 65011843) has the molecular formula C15H24BrN and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
PubChem CID65011843
Molecular FormulaC15H24BrN
Molecular Weight298.27 g/mol
Exact Mass297.11
IUPAC Name2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
SMILESCc1cccc(CN(C)CC(CBr)C(C)C)c1
InChIInChI=1S/C15H24BrN/c1-12(2)15(9-16)11-17(4)10-14-7-5-6-13(3)8-14/h5-8,12,15H,9-11H2,1-4H3
InChIKeyUNXCMSHIZDTFMO-UHFFFAOYSA-N
XLogP4.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-N,3-dimethyl-N-[(4-methylphenyl)methyl]butan-1-amine
CID 65011782
N-ethyl-N',2-dimethyl-N'-[(3-methylphenyl)methyl]propane-1,3-diamine
CID 62411635
1-[2-hydroxypropyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 4662474
3-[methyl-[(3-methylphenyl)methyl]amino]propane-1,2-diol
CID 82850825
2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 80691818
N'-methyl-N'-[(3-methylphenyl)methyl]-N-propan-2-ylethane-1,2-diamine
CID 61411868
1-N,2-dimethyl-1-N-[(3-methylphenyl)methyl]heptane-1,6-diamine
CID 65296439
1-methoxy-3-[methyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 62015545
2-[4-[[methyl-[(3-methylphenyl)methyl]amino]methyl]phenyl]propan-1-amine
CID 105346309
1-(3-chlorophenyl)-2-[methyl-[(3-methylphenyl)methyl]amino]ethanol
CID 71497976
4-methoxy-1-N-methyl-1-N-[(3-methylphenyl)methyl]butane-1,2-diamine
CID 55080874
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine?
The IUPAC name of 2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine (CID 65011843) is 2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine?
The canonical SMILES for 2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine is Cc1cccc(CN(C)CC(CBr)C(C)C)c1.
What is the InChIKey of 2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine?
The InChIKey is UNXCMSHIZDTFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN/c1-12(2)15(9-16)11-17(4)10-14-7-5-6-13(3)8-14/h5-8,12,15H,9-11H2,1-4H3.
What are the key properties of 2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine?
2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine has a molecular weight of 298.27 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 65011843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).