N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine

C17H18BrClFNO2 — CID 60615929

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
SMILESCCOc1c(Br)cc(CNCc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C17H18BrClFNO2/c1-3-23-17-13(18)6-12(8-16(17)22-2)10-21-9-11-4-5-15(20)14(19)7-11/h4-8,21H,3,9-10H2,1-2H3
InChIKeyTWVRCABGOJZYIW-UHFFFAOYSA-N
MW402.69 g/mol
LogP4.94
Rot. Bonds7

About N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine (PubChem CID 60615929) has the molecular formula C17H18BrClFNO2 and a molecular weight of 402.69 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
PubChem CID60615929
Molecular FormulaC17H18BrClFNO2
Molecular Weight402.69 g/mol
Exact Mass401.02
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
SMILESCCOc1c(Br)cc(CNCc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C17H18BrClFNO2/c1-3-23-17-13(18)6-12(8-16(17)22-2)10-21-9-11-4-5-15(20)14(19)7-11/h4-8,21H,3,9-10H2,1-2H3
InChIKeyTWVRCABGOJZYIW-UHFFFAOYSA-N
XLogP4.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.69
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
[3-bromo-4-[(3-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methanol
CID 103038353
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208572
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718228
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724090
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292612
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 4715683

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine (CID 60615929) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine is CCOc1c(Br)cc(CNCc2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine?
The InChIKey is TWVRCABGOJZYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFNO2/c1-3-23-17-13(18)6-12(8-16(17)22-2)10-21-9-11-4-5-15(20)14(19)7-11/h4-8,21H,3,9-10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine has a molecular weight of 402.69 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine is sourced from PubChem (CID 60615929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).