N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine

C13H20BrClN2 — CID 106353967

IUPACN-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine
SMILESCC(C)(C)C(CCCl)NCc1ccc(Br)cn1
InChIInChI=1S/C13H20BrClN2/c1-13(2,3)12(6-7-15)17-9-11-5-4-10(14)8-16-11/h4-5,8,12,17H,6-7,9H2,1-3H3
InChIKeyQZAWMGNLHFASMK-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.98
Rot. Bonds5

About N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine

N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine (PubChem CID 106353967) has the molecular formula C13H20BrClN2 and a molecular weight of 319.67 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine
PubChem CID106353967
Molecular FormulaC13H20BrClN2
Molecular Weight319.67 g/mol
Exact Mass318.05
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine
SMILESCC(C)(C)C(CCCl)NCc1ccc(Br)cn1
InChIInChI=1S/C13H20BrClN2/c1-13(2,3)12(6-7-15)17-9-11-5-4-10(14)8-16-11/h4-5,8,12,17H,6-7,9H2,1-3H3
InChIKeyQZAWMGNLHFASMK-UHFFFAOYSA-N
XLogP3.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine
CID 104813393
2,2-dimethyl-N-[(5-methyl-2-pyridinyl)methyl]pentan-3-amine
CID 115698944
3,5-dibromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridin-2-amine
CID 106354418
N-[(5-bromo-2-pyridinyl)methyl]-2-chloropropan-1-amine
CID 104811160
N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline
CID 104811172
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 114178076
1-(5-bromo-2-pyridinyl)-3,3-dimethylbutan-2-ol
CID 63200943
2-[(5-bromo-2-pyridinyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 113455860
(1R)-1-(3-bromophenyl)-N-[(5-bromo-2-pyridinyl)methyl]ethanamine
CID 81381332
(1S)-N-[(5-bromo-2-pyridinyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81375023
N-[(5-bromo-2-pyridinyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656244
N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine
CID 114094567

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine (CID 106353967) is N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine is CC(C)(C)C(CCCl)NCc1ccc(Br)cn1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine?
The InChIKey is QZAWMGNLHFASMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2/c1-13(2,3)12(6-7-15)17-9-11-5-4-10(14)8-16-11/h4-5,8,12,17H,6-7,9H2,1-3H3.
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine?
N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine has a molecular weight of 319.67 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine is sourced from PubChem (CID 106353967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).