N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine

C19H18BrClN2S — CID 71682788

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESCc1sc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1Br
InChIInChI=1S/C19H18BrClN2S/c1-14-19(20)9-18(24-14)13-23(12-16-3-2-8-22-10-16)11-15-4-6-17(21)7-5-15/h2-10H,11-13H2,1H3
InChIKeyIWEQDFSDDZVNJO-UHFFFAOYSA-N
MW421.79 g/mol
LogP6.07
Rot. Bonds6

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 71682788) has the molecular formula C19H18BrClN2S and a molecular weight of 421.79 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine
PubChem CID71682788
Molecular FormulaC19H18BrClN2S
Molecular Weight421.79 g/mol
Exact Mass420.01
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESCc1sc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1Br
InChIInChI=1S/C19H18BrClN2S/c1-14-19(20)9-18(24-14)13-23(12-16-3-2-8-22-10-16)11-15-4-6-17(21)7-5-15/h2-10H,11-13H2,1H3
InChIKeyIWEQDFSDDZVNJO-UHFFFAOYSA-N
XLogP6.07
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.79
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(-)-(S)-2-(3-(1-(2-chloropyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884200
1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 71682624
5-[[(4-Chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
CID 71682787
N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 71682789
1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine
CID 71682790
3-[(4-Chlorophenyl)-thiophen-2-ylmethyl]pyridine
CID 56665464
3-(5-Chloro-2-thienyl)pyridine
CID 49761807
3-(2,5-Dichlorothiophen-3-yl)pyridine
CID 59590431
1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 71682791
2-[5-[(4-Chlorophenyl)methylsulfanyl]thiophen-2-yl]pyridine
CID 2819654
2-Bromo-4-chloro-3-methylthieno[3,2-c]pyridine
CID 138113224
4-(4-Bromo-5-methylthiophen-2-yl)pyridine
CID 12108144

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine (CID 71682788) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine is Cc1sc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is IWEQDFSDDZVNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2S/c1-14-19(20)9-18(24-14)13-23(12-16-3-2-8-22-10-16)11-15-4-6-17(21)7-5-15/h2-10H,11-13H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 421.79 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 71682788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).