3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine

C11H14BrClN2S — CID 107619641

IUPAC3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine
SMILESNCC1(Nc2ccc(Br)c(Cl)c2)CCSC1
InChIInChI=1S/C11H14BrClN2S/c12-9-2-1-8(5-10(9)13)15-11(6-14)3-4-16-7-11/h1-2,5,15H,3-4,6-7,14H2
InChIKeyHAPFFZRMYTVXAV-UHFFFAOYSA-N
MW321.67 g/mol
LogP3.35
Rot. Bonds3

About 3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine

3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine (PubChem CID 107619641) has the molecular formula C11H14BrClN2S and a molecular weight of 321.67 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine
PubChem CID107619641
Molecular FormulaC11H14BrClN2S
Molecular Weight321.67 g/mol
Exact Mass319.97
IUPAC Name3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine
SMILESNCC1(Nc2ccc(Br)c(Cl)c2)CCSC1
InChIInChI=1S/C11H14BrClN2S/c12-9-2-1-8(5-10(9)13)15-11(6-14)3-4-16-7-11/h1-2,5,15H,3-4,6-7,14H2
InChIKeyHAPFFZRMYTVXAV-UHFFFAOYSA-N
XLogP3.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.67
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine
CID 104721792
3-(aminomethyl)-N-(3-chlorophenyl)thiolan-3-amine
CID 65384870
4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyl-2-methyloxan-4-amine
CID 107619534
4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-1,2-dimethylpiperidin-4-amine
CID 107619601
4-(aminomethyl)-N-(3-bromophenyl)thian-4-amine
CID 65378527
4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine
CID 107619654
4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine
CID 82757875
4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine
CID 65378804
[3-(4-bromoanilino)thiolan-3-yl]methanol
CID 61050640
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-4-bromo-3-chloroaniline
CID 107619544
4-(aminomethyl)-N-(3-bromo-5-methylphenyl)thian-4-amine
CID 107582925
3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine
CID 107619476

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine (CID 107619641) is 3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine is NCC1(Nc2ccc(Br)c(Cl)c2)CCSC1.
What is the InChIKey of 3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine?
The InChIKey is HAPFFZRMYTVXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2S/c12-9-2-1-8(5-10(9)13)15-11(6-14)3-4-16-7-11/h1-2,5,15H,3-4,6-7,14H2.
What are the key properties of 3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine?
3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine has a molecular weight of 321.67 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine is sourced from PubChem (CID 107619641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).