N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine

C11H17BrN2O2 — CID 103523756

IUPACN'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine
SMILESCOc1ccc(NCCCN)c(OC)c1Br
InChIInChI=1S/C11H17BrN2O2/c1-15-9-5-4-8(14-7-3-6-13)11(16-2)10(9)12/h4-5,14H,3,6-7,13H2,1-2H3
InChIKeyKUTBRBDVCBKNFJ-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.23
Rot. Bonds6

About N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine

N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine (PubChem CID 103523756) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine
PubChem CID103523756
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC NameN'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine
SMILESCOc1ccc(NCCCN)c(OC)c1Br
InChIInChI=1S/C11H17BrN2O2/c1-15-9-5-4-8(14-7-3-6-13)11(16-2)10(9)12/h4-5,14H,3,6-7,13H2,1-2H3
InChIKeyKUTBRBDVCBKNFJ-UHFFFAOYSA-N
XLogP2.23
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(2,4-dibromo-5-methoxyphenyl)propane-1,3-diamine
CID 103411364
N'-(2-methoxyphenyl)butane-1,4-diamine
CID 94254161
3-(3-aminopropylamino)-4-methoxybenzonitrile
CID 106951112
N'-(5-tert-butyl-2-methoxyphenyl)butane-1,4-diamine
CID 115200968
N'-(2,4-dimethoxyphenyl)butane-1,4-diamine
CID 82114957
4-(2,4-dimethoxy-3-methylanilino)butan-1-ol
CID 115217383
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
[3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine
CID 103523742
N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine
CID 103478055
5-chloro-N-(3-fluoropropyl)-2-methoxyaniline
CID 81106313
N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine
CID 82121102
1,3-dibromo-2,4-dimethoxybenzene
CID 11645053

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine?
The IUPAC name of N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine (CID 103523756) is N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine?
The canonical SMILES for N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine is COc1ccc(NCCCN)c(OC)c1Br.
What is the InChIKey of N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine?
The InChIKey is KUTBRBDVCBKNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-15-9-5-4-8(14-7-3-6-13)11(16-2)10(9)12/h4-5,14H,3,6-7,13H2,1-2H3.
What are the key properties of N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine?
N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine has a molecular weight of 289.17 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine is sourced from PubChem (CID 103523756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).