2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride

C19H25BrClNO3 — CID 2951198

IUPAC2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
SMILESCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C19H24BrNO3.ClH/c1-19(2,13-22)21-11-15-9-16(20)18(17(10-15)23-3)24-12-14-7-5-4-6-8-14;/h4-10,21-22H,11-13H2,1-3H3;1H
InChIKeyQTBGHCYPAJGXTF-UHFFFAOYSA-N
MW430.77 g/mol
LogP4.32
Rot. Bonds8

About 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride

2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride (PubChem CID 2951198) has the molecular formula C19H25BrClNO3 and a molecular weight of 430.77 g/mol. Its IUPAC name is 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
PubChem CID2951198
Molecular FormulaC19H25BrClNO3
Molecular Weight430.77 g/mol
Exact Mass429.07
IUPAC Name2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
SMILESCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C19H24BrNO3.ClH/c1-19(2,13-22)21-11-15-9-16(20)18(17(10-15)23-3)24-12-14-7-5-4-6-8-14;/h4-10,21-22H,11-13H2,1-3H3;1H
InChIKeyQTBGHCYPAJGXTF-UHFFFAOYSA-N
XLogP4.32
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-Bromo-4-decyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10311227
N-benzyl-3-bromo-4-hydroxy-5-methoxybenzenecarbothioamide
CID 1520132
2-{[3-Methoxy-4-(2-phenylethoxy)benzyl]amino}ethanol
CID 2980382
N-(3-bromo-4-butoxy-5-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]amine
CID 23723100
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
2-[5-bromo-4-({[1-(hydroxymethyl)propyl]amino}methyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 11841956
[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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
The IUPAC name of 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride (CID 2951198) is 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride.
What is the SMILES notation for 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
The canonical SMILES for 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride is COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccccc1.Cl.
What is the InChIKey of 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
The InChIKey is QTBGHCYPAJGXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3.ClH/c1-19(2,13-22)21-11-15-9-16(20)18(17(10-15)23-3)24-12-14-7-5-4-6-8-14;/h4-10,21-22H,11-13H2,1-3H3;1H.
What are the key properties of 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride has a molecular weight of 430.77 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride is sourced from PubChem (CID 2951198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).