N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride

C20H27BrClNO2 — CID 17156741

IUPACN-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESCCCC(NCc1cc(Br)cc(OC)c1OCC)c1ccccc1.Cl
InChIInChI=1S/C20H26BrNO2.ClH/c1-4-9-18(15-10-7-6-8-11-15)22-14-16-12-17(21)13-19(23-3)20(16)24-5-2;/h6-8,10-13,18,22H,4-5,9,14H2,1-3H3;1H
InChIKeyANCBFIHUJCJVNP-UHFFFAOYSA-N
MW428.80 g/mol
LogP5.91
Rot. Bonds9

About N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride

N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride (PubChem CID 17156741) has the molecular formula C20H27BrClNO2 and a molecular weight of 428.80 g/mol. Its IUPAC name is N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
PubChem CID17156741
Molecular FormulaC20H27BrClNO2
Molecular Weight428.80 g/mol
Exact Mass427.09
IUPAC NameN-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESCCCC(NCc1cc(Br)cc(OC)c1OCC)c1ccccc1.Cl
InChIInChI=1S/C20H26BrNO2.ClH/c1-4-9-18(15-10-7-6-8-11-15)22-14-16-12-17(21)13-19(23-3)20(16)24-5-2;/h6-8,10-13,18,22H,4-5,9,14H2,1-3H3;1H
InChIKeyANCBFIHUJCJVNP-UHFFFAOYSA-N
XLogP5.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.80
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156221
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156057
1-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 17156114
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156065
N-[(2,4-dimethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156110
N-[(2,3-dimethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156042
(2R)-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-phenylethanol
CID 103766342
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156385
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156408
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 17155730
2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
CID 17158740
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78823898

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The IUPAC name of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride (CID 17156741) is N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride is CCCC(NCc1cc(Br)cc(OC)c1OCC)c1ccccc1.Cl.
What is the InChIKey of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The InChIKey is ANCBFIHUJCJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO2.ClH/c1-4-9-18(15-10-7-6-8-11-15)22-14-16-12-17(21)13-19(23-3)20(16)24-5-2;/h6-8,10-13,18,22H,4-5,9,14H2,1-3H3;1H.
What are the key properties of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride has a molecular weight of 428.80 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17156741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).