N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine

C21H26BrNO2 — CID 17156385

IUPACN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
SMILESC=CCOc1c(Br)cc(CNC(CCC)c2ccccc2)cc1OC
InChIInChI=1S/C21H26BrNO2/c1-4-9-19(17-10-7-6-8-11-17)23-15-16-13-18(22)21(25-12-5-2)20(14-16)24-3/h5-8,10-11,13-14,19,23H,2,4,9,12,15H2,1,3H3
InChIKeyRZRHXYAHBFTDIQ-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.65
Rot. Bonds10

About N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine

N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine (PubChem CID 17156385) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
PubChem CID17156385
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
SMILESC=CCOc1c(Br)cc(CNC(CCC)c2ccccc2)cc1OC
InChIInChI=1S/C21H26BrNO2/c1-4-9-19(17-10-7-6-8-11-17)23-15-16-13-18(22)21(25-12-5-2)20(14-16)24-3/h5-8,10-11,13-14,19,23H,2,4,9,12,15H2,1,3H3
InChIKeyRZRHXYAHBFTDIQ-UHFFFAOYSA-N
XLogP5.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156065
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
CID 8623169
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78823898
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156057
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156010
1-phenyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 17156015
(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
2-[2-bromo-6-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide
CID 17155901
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylpropan-1-amine
CID 86941425
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
(1S)-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 41494476

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine (CID 17156385) is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine is C=CCOc1c(Br)cc(CNC(CCC)c2ccccc2)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine?
The InChIKey is RZRHXYAHBFTDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-4-9-19(17-10-7-6-8-11-17)23-15-16-13-18(22)21(25-12-5-2)20(14-16)24-3/h5-8,10-11,13-14,19,23H,2,4,9,12,15H2,1,3H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine?
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine has a molecular weight of 404.35 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 17156385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).