N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride

C19H25BrClNO2 — CID 17211278

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1cc(CNC(C)CCc2ccccc2)cc(Br)c1OC.Cl
InChIInChI=1S/C19H24BrNO2.ClH/c1-14(9-10-15-7-5-4-6-8-15)21-13-16-11-17(20)19(23-3)18(12-16)22-2;/h4-8,11-12,14,21H,9-10,13H2,1-3H3;1H
InChIKeyUQRBJJYOEVRBAN-UHFFFAOYSA-N
MW414.77 g/mol
LogP5.00
Rot. Bonds8

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211278) has the molecular formula C19H25BrClNO2 and a molecular weight of 414.77 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211278
Molecular FormulaC19H25BrClNO2
Molecular Weight414.77 g/mol
Exact Mass413.08
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1cc(CNC(C)CCc2ccccc2)cc(Br)c1OC.Cl
InChIInChI=1S/C19H24BrNO2.ClH/c1-14(9-10-15-7-5-4-6-8-15)21-13-16-11-17(20)19(23-3)18(12-16)22-2;/h4-8,11-12,14,21H,9-10,13H2,1-3H3;1H
InChIKeyUQRBJJYOEVRBAN-UHFFFAOYSA-N
XLogP5.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.77
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211280
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211266
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51991602
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211263
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
CID 43220769
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51989816
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103901641
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-bromophenyl)methanamine
CID 61402039
(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 124546867
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994660
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211278) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride is COc1cc(CNC(C)CCc2ccccc2)cc(Br)c1OC.Cl.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is UQRBJJYOEVRBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO2.ClH/c1-14(9-10-15-7-5-4-6-8-15)21-13-16-11-17(20)19(23-3)18(12-16)22-2;/h4-8,11-12,14,21H,9-10,13H2,1-3H3;1H.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 414.77 g/mol, XLogP of 5.00, 8 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-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).