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

C13H20BrClN2 — CID 106140672

IUPACN-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
SMILESCC(C)(CCCCl)CNCc1cncc(Br)c1
InChIInChI=1S/C13H20BrClN2/c1-13(2,4-3-5-15)10-17-8-11-6-12(14)9-16-7-11/h6-7,9,17H,3-5,8,10H2,1-2H3
InChIKeyUGWLNVLOMMEJSH-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.98
Rot. Bonds7

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

N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine (PubChem CID 106140672) has the molecular formula C13H20BrClN2 and a molecular weight of 319.67 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
PubChem CID106140672
Molecular FormulaC13H20BrClN2
Molecular Weight319.67 g/mol
Exact Mass318.05
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
SMILESCC(C)(CCCCl)CNCc1cncc(Br)c1
InChIInChI=1S/C13H20BrClN2/c1-13(2,4-3-5-15)10-17-8-11-6-12(14)9-16-7-11/h6-7,9,17H,3-5,8,10H2,1-2H3
InChIKeyUGWLNVLOMMEJSH-UHFFFAOYSA-N
XLogP3.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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-chloro-2,2-dimethyl-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106140789
N-[(5-bromo-3-pyridinyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104857055
1-[(5-bromo-3-pyridinyl)methylamino]-2-methylpropan-2-ol
CID 104796974
N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 106252231
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 114148969
1-[(5-bromo-3-pyridinyl)methylamino]-2,4-dimethylpentan-2-ol
CID 104797006
3,5-dibromo-N-(5-chloro-2,2-dimethylpentyl)pyridin-2-amine
CID 106141963
5-chloro-2,2-dimethyl-N-(1,3-thiazol-5-ylmethyl)pentan-1-amine
CID 106141056
3-(5-bromo-3-pyridinyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 104810566
N-[(5-bromo-3-pyridinyl)methyl]-3-chloro-2-methylpropan-1-amine
CID 104811203
N-[(5-bromo-3-pyridinyl)methyl]-2-(2-chloroethoxy)ethanamine
CID 104811165
1-(5-bromo-3-pyridinyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275561

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine (CID 106140672) is N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine is CC(C)(CCCCl)CNCc1cncc(Br)c1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
The InChIKey is UGWLNVLOMMEJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2/c1-13(2,4-3-5-15)10-17-8-11-6-12(14)9-16-7-11/h6-7,9,17H,3-5,8,10H2,1-2H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine has a molecular weight of 319.67 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine is sourced from PubChem (CID 106140672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).