N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine

C16H18BrNOS — CID 115961576

IUPACN-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
SMILESCc1cc(Br)cc(CNC2CC2)c1OCc1ccsc1
InChIInChI=1S/C16H18BrNOS/c1-11-6-14(17)7-13(8-18-15-2-3-15)16(11)19-9-12-4-5-20-10-12/h4-7,10,15,18H,2-3,8-9H2,1H3
InChIKeyOBYNQOOJUNEPPW-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.65
Rot. Bonds6

About N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine

N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine (PubChem CID 115961576) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
PubChem CID115961576
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC NameN-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
SMILESCc1cc(Br)cc(CNC2CC2)c1OCc1ccsc1
InChIInChI=1S/C16H18BrNOS/c1-11-6-14(17)7-13(8-18-15-2-3-15)16(11)19-9-12-4-5-20-10-12/h4-7,10,15,18H,2-3,8-9H2,1H3
InChIKeyOBYNQOOJUNEPPW-UHFFFAOYSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
CID 112621217
N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 171919480
N-[[5-bromo-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60881620
N-[(5-bromo-3-methyl-2-propoxyphenyl)methyl]cyclopropanamine
CID 112620448
N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine
CID 112620424
1-[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]propan-2-amine
CID 112621695
tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 171919483
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 17156891
2-[4-bromo-2-[(cyclopropylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961626
1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115960973
N-[(3-methyl-2-phenylmethoxyphenyl)methyl]cyclopropanamine
CID 112609978
N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60888644

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine (CID 115961576) is N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine is Cc1cc(Br)cc(CNC2CC2)c1OCc1ccsc1.
What is the InChIKey of N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is OBYNQOOJUNEPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-11-6-14(17)7-13(8-18-15-2-3-15)16(11)19-9-12-4-5-20-10-12/h4-7,10,15,18H,2-3,8-9H2,1H3.
What are the key properties of N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 352.30 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 115961576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).