N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine

C12H18BrClN2 — CID 106353932

IUPACN-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1cncc(Br)c1
InChIInChI=1S/C12H18BrClN2/c1-9(2)12(3-4-14)16-7-10-5-11(13)8-15-6-10/h5-6,8-9,12,16H,3-4,7H2,1-2H3
InChIKeyXRZJWDNJBQGUSW-UHFFFAOYSA-N
MW305.65 g/mol
LogP3.59
Rot. Bonds6

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

N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine (PubChem CID 106353932) has the molecular formula C12H18BrClN2 and a molecular weight of 305.65 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine
PubChem CID106353932
Molecular FormulaC12H18BrClN2
Molecular Weight305.65 g/mol
Exact Mass304.03
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1cncc(Br)c1
InChIInChI=1S/C12H18BrClN2/c1-9(2)12(3-4-14)16-7-10-5-11(13)8-15-6-10/h5-6,8-9,12,16H,3-4,7H2,1-2H3
InChIKeyXRZJWDNJBQGUSW-UHFFFAOYSA-N
XLogP3.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.65
LogP ≤ 53.59
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

N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353947
N-[(4-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353948
N-[(5-bromo-3-pyridinyl)methyl]-5-methylhexan-2-amine
CID 104796938
3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 104796826
N-[(5-bromo-3-pyridinyl)methyl]-3-chloro-2-methylpropan-1-amine
CID 104811203
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 115580893
N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353716
2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine
CID 113407504
(1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
CID 104580020
(1R)-1-(3-bromophenyl)-N-[(5-bromo-3-pyridinyl)methyl]ethanamine
CID 104797063
(1R)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
CID 104580046
1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353768

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine (CID 106353932) is N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine is CC(C)C(CCCl)NCc1cncc(Br)c1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine?
The InChIKey is XRZJWDNJBQGUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2/c1-9(2)12(3-4-14)16-7-10-5-11(13)8-15-6-10/h5-6,8-9,12,16H,3-4,7H2,1-2H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine?
N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine has a molecular weight of 305.65 g/mol, XLogP of 3.59, 6 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]-1-chloro-4-methylpentan-3-amine is sourced from PubChem (CID 106353932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).