N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride

C21H29BrClNO2 — CID 17156065

IUPACN-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESCCCC(NCc1cc(Br)c(OCC)c(OCC)c1)c1ccccc1.Cl
InChIInChI=1S/C21H28BrNO2.ClH/c1-4-10-19(17-11-8-7-9-12-17)23-15-16-13-18(22)21(25-6-3)20(14-16)24-5-2;/h7-9,11-14,19,23H,4-6,10,15H2,1-3H3;1H
InChIKeyIOUSWCORQOSPSU-UHFFFAOYSA-N
MW442.83 g/mol
LogP6.30
Rot. Bonds10

About N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride

N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride (PubChem CID 17156065) has the molecular formula C21H29BrClNO2 and a molecular weight of 442.83 g/mol. Its IUPAC name is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
PubChem CID17156065
Molecular FormulaC21H29BrClNO2
Molecular Weight442.83 g/mol
Exact Mass441.11
IUPAC NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESCCCC(NCc1cc(Br)c(OCC)c(OCC)c1)c1ccccc1.Cl
InChIInChI=1S/C21H28BrNO2.ClH/c1-4-10-19(17-11-8-7-9-12-17)23-15-16-13-18(22)21(25-6-3)20(14-16)24-5-2;/h7-9,11-14,19,23H,4-6,10,15H2,1-3H3;1H
InChIKeyIOUSWCORQOSPSU-UHFFFAOYSA-N
XLogP6.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-6-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide
CID 17155901
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156385
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
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211266
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78824249
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78823898
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 17155917
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156010

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride (CID 17156065) is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride is CCCC(NCc1cc(Br)c(OCC)c(OCC)c1)c1ccccc1.Cl.
What is the InChIKey of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The InChIKey is IOUSWCORQOSPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO2.ClH/c1-4-10-19(17-11-8-7-9-12-17)23-15-16-13-18(22)21(25-6-3)20(14-16)24-5-2;/h7-9,11-14,19,23H,4-6,10,15H2,1-3H3;1H.
What are the key properties of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride has a molecular weight of 442.83 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17156065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).