N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine

C19H31BrN2O3 — CID 7315144

IUPACN-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
SMILESCCCCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC
InChIInChI=1S/C19H31BrN2O3/c1-3-4-10-25-19-17(20)13-16(14-18(19)23-2)15-21-6-5-7-22-8-11-24-12-9-22/h13-14,21H,3-12,15H2,1-2H3
InChIKeyWCCQTVAMVQMWQG-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.45
Rot. Bonds11

About N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine

N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine (PubChem CID 7315144) has the molecular formula C19H31BrN2O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
PubChem CID7315144
Molecular FormulaC19H31BrN2O3
Molecular Weight415.37 g/mol
Exact Mass414.15
IUPAC NameN-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
SMILESCCCCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC
InChIInChI=1S/C19H31BrN2O3/c1-3-4-10-25-19-17(20)13-16(14-18(19)23-2)15-21-6-5-7-22-8-11-24-12-9-22/h13-14,21H,3-12,15H2,1-2H3
InChIKeyWCCQTVAMVQMWQG-UHFFFAOYSA-N
XLogP3.45
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17159852
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4722087
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17055302
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3160557
N-[(3,5-dichloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241589
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17294716
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17055552
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
CID 61170090
N-[(3-chloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241559

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine?
The IUPAC name of N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine (CID 7315144) is N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine is CCCCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC.
What is the InChIKey of N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine?
The InChIKey is WCCQTVAMVQMWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN2O3/c1-3-4-10-25-19-17(20)13-16(14-18(19)23-2)15-21-6-5-7-22-8-11-24-12-9-22/h13-14,21H,3-12,15H2,1-2H3.
What are the key properties of N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine?
N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine has a molecular weight of 415.37 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 7315144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).