N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride

C21H27BrCl3NO2 — CID 17207664

IUPACN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride
SMILESCCCCOCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C21H26BrCl2NO2.ClH/c1-2-3-10-26-11-4-9-25-14-17-12-18(22)6-8-21(17)27-15-16-5-7-19(23)13-20(16)24;/h5-8,12-13,25H,2-4,9-11,14-15H2,1H3;1H
InChIKeyZVTPBQGDMAGVTN-UHFFFAOYSA-N
MW511.72 g/mol
LogP7.05
Rot. Bonds12

About N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride (PubChem CID 17207664) has the molecular formula C21H27BrCl3NO2 and a molecular weight of 511.72 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride
PubChem CID17207664
Molecular FormulaC21H27BrCl3NO2
Molecular Weight511.72 g/mol
Exact Mass509.03
IUPAC NameN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride
SMILESCCCCOCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C21H26BrCl2NO2.ClH/c1-2-3-10-26-11-4-9-25-14-17-12-18(22)6-8-21(17)27-15-16-5-7-19(23)13-20(16)24;/h5-8,12-13,25H,2-4,9-11,14-15H2,1H3;1H
InChIKeyZVTPBQGDMAGVTN-UHFFFAOYSA-N
XLogP7.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.72
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine
CID 17207665
N'-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720637
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716843
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716815
3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 17207603
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17289446
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17295145
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724122
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291027
2-[2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol;hydrochloride
CID 17155291
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-2,4-dichlorobenzene
CID 28981500
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride (CID 17207664) is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride is CCCCOCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride?
The InChIKey is ZVTPBQGDMAGVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrCl2NO2.ClH/c1-2-3-10-26-11-4-9-25-14-17-12-18(22)6-8-21(17)27-15-16-5-7-19(23)13-20(16)24;/h5-8,12-13,25H,2-4,9-11,14-15H2,1H3;1H.
What are the key properties of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride?
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride has a molecular weight of 511.72 g/mol, XLogP of 7.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17207664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).