4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol

C13H21BrN2O2 — CID 106841472

IUPAC4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol
SMILESCOc1ccc(C(CN)NCCCCO)cc1Br
InChIInChI=1S/C13H21BrN2O2/c1-18-13-5-4-10(8-11(13)14)12(9-15)16-6-2-3-7-17/h4-5,8,12,16-17H,2-3,6-7,9,15H2,1H3
InChIKeyPPAIIHIYAWFVPC-UHFFFAOYSA-N
MW317.23 g/mol
LogP1.82
Rot. Bonds8

About 4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol

4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol (PubChem CID 106841472) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol
PubChem CID106841472
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol
SMILESCOc1ccc(C(CN)NCCCCO)cc1Br
InChIInChI=1S/C13H21BrN2O2/c1-18-13-5-4-10(8-11(13)14)12(9-15)16-6-2-3-7-17/h4-5,8,12,16-17H,2-3,6-7,9,15H2,1H3
InChIKeyPPAIIHIYAWFVPC-UHFFFAOYSA-N
XLogP1.82
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine
CID 65383976
1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine
CID 65383655
3-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-1-ol
CID 65376786
5-[1-(3-bromo-4-methoxyphenyl)ethylamino]pentanamide
CID 103529781
1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine
CID 114752425
5-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]pentan-1-ol
CID 107317121
3-[[2-amino-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 65377403
1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine
CID 65021451
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
2-(3-bromo-4-methoxyphenyl)-2-(4-chloroanilino)ethanol
CID 61049903
N-[1-(3-bromo-4-methoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 105013061
1-(3,4-dimethoxyphenyl)-N-ethylethane-1,2-diamine
CID 62066206

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol?
The IUPAC name of 4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol (CID 106841472) is 4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol.
What is the SMILES notation for 4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol?
The canonical SMILES for 4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol is COc1ccc(C(CN)NCCCCO)cc1Br.
What is the InChIKey of 4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol?
The InChIKey is PPAIIHIYAWFVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-18-13-5-4-10(8-11(13)14)12(9-15)16-6-2-3-7-17/h4-5,8,12,16-17H,2-3,6-7,9,15H2,1H3.
What are the key properties of 4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol?
4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol has a molecular weight of 317.23 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol is sourced from PubChem (CID 106841472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).