N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine

C13H20BrN — CID 65000908

IUPACN-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine
SMILESCN(Cc1ccccc1)CC(C)(C)CBr
InChIInChI=1S/C13H20BrN/c1-13(2,10-14)11-15(3)9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyQNSZCGZLYRXNRP-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.54
Rot. Bonds5

About N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine

N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine (PubChem CID 65000908) has the molecular formula C13H20BrN and a molecular weight of 270.21 g/mol. Its IUPAC name is N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine
PubChem CID65000908
Molecular FormulaC13H20BrN
Molecular Weight270.21 g/mol
Exact Mass269.08
IUPAC NameN-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine
SMILESCN(Cc1ccccc1)CC(C)(C)CBr
InChIInChI=1S/C13H20BrN/c1-13(2,10-14)11-15(3)9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyQNSZCGZLYRXNRP-UHFFFAOYSA-N
XLogP3.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.54
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

3-[benzyl(methyl)amino]-2,2-dimethylpropan-1-ol
CID 13422168
N'-benzyl-N',2,2-trimethylpropane-1,3-diamine
CID 62262842
N'-benzyl-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928986
N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine
CID 131010599
N-benzyl-N,2,2-trimethylbut-3-en-1-amine
CID 101149207
N'-benzyl-N',2-dimethyl-2-phenylpropane-1,3-diamine
CID 62263027
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943
N-benzyl-N-methylethanamine;N,N-dimethylethanamine;ethane
CID 159486837
benzene;N,N-dimethyl-1-phenylmethanamine;ethane
CID 90785154
1-benzyl-1-[(2S)-2-hydroxy-2-methylbutyl]-3,3-dimethylurea
CID 99830823
N-[1-[benzyl(methyl)amino]-2-methylpropan-2-yl]propanamide
CID 75388511
1-[benzyl(methyl)amino]-2-thiophen-2-ylpropan-2-ol
CID 10659099

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine?
The IUPAC name of N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine (CID 65000908) is N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine?
The canonical SMILES for N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine is CN(Cc1ccccc1)CC(C)(C)CBr.
What is the InChIKey of N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine?
The InChIKey is QNSZCGZLYRXNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN/c1-13(2,10-14)11-15(3)9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine?
N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine has a molecular weight of 270.21 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-N,2,2-trimethylpropan-1-amine is sourced from PubChem (CID 65000908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).