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

C19H32BrClN2O3 — CID 23723100

IUPACN-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESCCCCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC.Cl
InChIInChI=1S/C19H31BrN2O3.ClH/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;1H
InChIKeyGDAQYUVOMUVKFP-UHFFFAOYSA-N
MW451.83 g/mol
LogP3.87
Rot. Bonds11

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

N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride (PubChem CID 23723100) has the molecular formula C19H32BrClN2O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
PubChem CID23723100
Molecular FormulaC19H32BrClN2O3
Molecular Weight451.83 g/mol
Exact Mass450.13
IUPAC NameN-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESCCCCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC.Cl
InChIInChI=1S/C19H31BrN2O3.ClH/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;1H
InChIKeyGDAQYUVOMUVKFP-UHFFFAOYSA-N
XLogP3.87
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-Bromo-4-decyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10311227
2-{5-Bromo-4-[(butylamino)methyl]-2-methoxyphenoxy}acetamide
CID 1817942
2-{5-Bromo-2-ethoxy-4-[(propylamino)methyl]phenoxy}acetamide
CID 2240591
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-methyl-1-propanamine hydrochloride
CID 2962375
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-phenylethanamine hydrochloride
CID 2962427
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-1-butanamine hydrochloride
CID 2984782
[3-(3-Bromo-4-hexyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 9824415
3-(3-Bromo-5-methoxy-4-(octyloxy)benzylamino)propylphosphonic acid
CID 10127776
[3-(3-Bromo-5-methoxy-4-nonyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174181
[3-(3-Bromo-5-methoxy-4-undecyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174548
[3-(3-Bromo-4-heptyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10288370
(3-Bromo-4-ethoxy-5-methoxybenzyl)[4-(4-morpholinyl)phenyl]amine
CID 979593

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride (CID 23723100) is N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride is CCCCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC.Cl.
What is the InChIKey of N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The InChIKey is GDAQYUVOMUVKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN2O3.ClH/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;1H.
What are the key properties of N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride has a molecular weight of 451.83 g/mol, XLogP of 3.87, 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;hydrochloride is sourced from PubChem (CID 23723100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).