N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine

C11H10BrClN2S — CID 115614240

IUPACN-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine
SMILESClc1ncccc1CNCc1csc(Br)c1
InChIInChI=1S/C11H10BrClN2S/c12-10-4-8(7-16-10)5-14-6-9-2-1-3-15-11(9)13/h1-4,7,14H,5-6H2
InChIKeyAANSKFAFKRBPSC-UHFFFAOYSA-N
MW317.64 g/mol
LogP3.85
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine

N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine (PubChem CID 115614240) has the molecular formula C11H10BrClN2S and a molecular weight of 317.64 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine
PubChem CID115614240
Molecular FormulaC11H10BrClN2S
Molecular Weight317.64 g/mol
Exact Mass315.94
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine
SMILESClc1ncccc1CNCc1csc(Br)c1
InChIInChI=1S/C11H10BrClN2S/c12-10-4-8(7-16-10)5-14-6-9-2-1-3-15-11(9)13/h1-4,7,14H,5-6H2
InChIKeyAANSKFAFKRBPSC-UHFFFAOYSA-N
XLogP3.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-3-pyridinyl)-N-(thiophen-2-ylmethyl)methanamine
CID 83296628
1-(2-chloro-3-pyridinyl)-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 115604829
1-(2-chloro-3-pyridinyl)-N-[(2-methylphenyl)methyl]methanamine
CID 83303844
1-(2-chloro-3-pyridinyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine;hydrochloride
CID 115614207
N-[(5-bromothiophen-3-yl)methyl]pyridin-3-amine
CID 43646901
N-[(5-bromothiophen-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62198261
1-(2-chloro-3-pyridinyl)-N-methylmethanamine
CID 22450444
N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 60962321
N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642873
2-[(5-bromothiophen-3-yl)methylamino]acetonitrile
CID 130688668
N-[(5-bromothiophen-3-yl)methyl]-2-phenylpropan-1-amine
CID 43431962
N-[(2-chloro-3-pyridinyl)methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 115614135

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine (CID 115614240) is N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine is Clc1ncccc1CNCc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine?
The InChIKey is AANSKFAFKRBPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2S/c12-10-4-8(7-16-10)5-14-6-9-2-1-3-15-11(9)13/h1-4,7,14H,5-6H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine?
N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine has a molecular weight of 317.64 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-3-pyridinyl)methanamine is sourced from PubChem (CID 115614240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).