2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol

C14H22BrNO2 — CID 115250998

IUPAC2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol
SMILESCCC(CO)CNCCc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-3-11(10-17)9-16-7-6-12-4-5-14(18-2)13(15)8-12/h4-5,8,11,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyMZRYJGBWVATFAW-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.61
Rot. Bonds8

About 2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol

2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol (PubChem CID 115250998) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol
PubChem CID115250998
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol
SMILESCCC(CO)CNCCc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-3-11(10-17)9-16-7-6-12-4-5-14(18-2)13(15)8-12/h4-5,8,11,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyMZRYJGBWVATFAW-UHFFFAOYSA-N
XLogP2.61
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine
CID 62531151
2-[[2-(4-ethoxy-3-methylphenyl)ethylamino]methyl]butan-1-ol
CID 115251012
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
2-[2-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 115133534
2-[[2-(4-propan-2-yloxyphenyl)ethylamino]methyl]butan-1-ol
CID 115251014
N-[2-[2-(3-bromo-4-methoxyphenyl)ethoxy]ethyl]propan-1-amine
CID 65303163
2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol
CID 66057473
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide
CID 126454756
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
CID 3781568
2-[[2-(4-methoxy-3-methylphenyl)ethylamino]methyl]-3-methylbutan-1-ol
CID 115252188
3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315523

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol?
The IUPAC name of 2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol (CID 115250998) is 2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol.
What is the SMILES notation for 2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol?
The canonical SMILES for 2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol is CCC(CO)CNCCc1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol?
The InChIKey is MZRYJGBWVATFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-3-11(10-17)9-16-7-6-12-4-5-14(18-2)13(15)8-12/h4-5,8,11,16-17H,3,6-7,9-10H2,1-2H3.
What are the key properties of 2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol?
2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol has a molecular weight of 316.24 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol is sourced from PubChem (CID 115250998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).