N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine

C16H20BrNO2S — CID 60887543

IUPACN-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCc2cccs2)c(OC)c1
InChIInChI=1S/C16H20BrNO2S/c1-3-6-18-10-12-8-14(17)16(15(9-12)19-2)20-11-13-5-4-7-21-13/h4-5,7-9,18H,3,6,10-11H2,1-2H3
InChIKeyMDOHZRWDNQRARH-UHFFFAOYSA-N
MW370.31 g/mol
LogP4.60
Rot. Bonds8

About N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine

N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine (PubChem CID 60887543) has the molecular formula C16H20BrNO2S and a molecular weight of 370.31 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine
PubChem CID60887543
Molecular FormulaC16H20BrNO2S
Molecular Weight370.31 g/mol
Exact Mass369.04
IUPAC NameN-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCc2cccs2)c(OC)c1
InChIInChI=1S/C16H20BrNO2S/c1-3-6-18-10-12-8-14(17)16(15(9-12)19-2)20-11-13-5-4-7-21-13/h4-5,7-9,18H,3,6,10-11H2,1-2H3
InChIKeyMDOHZRWDNQRARH-UHFFFAOYSA-N
XLogP4.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715962
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride
CID 17056852
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 2994076
2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]acetamide
CID 2996906
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333153
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 60887350
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17290142
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
N-[[5-methoxy-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60877961
1-[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 17290121
(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol
CID 7248523

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine (CID 60887543) is N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)c(OCc2cccs2)c(OC)c1.
What is the InChIKey of N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is MDOHZRWDNQRARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2S/c1-3-6-18-10-12-8-14(17)16(15(9-12)19-2)20-11-13-5-4-7-21-13/h4-5,7-9,18H,3,6,10-11H2,1-2H3.
What are the key properties of N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine?
N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 370.31 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 60887543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).