1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine

C14H21BrN2O — CID 113465486

IUPAC1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine
SMILESC/C=C/CCNC(CN)c1cc(Br)ccc1OC
InChIInChI=1S/C14H21BrN2O/c1-3-4-5-8-17-13(10-16)12-9-11(15)6-7-14(12)18-2/h3-4,6-7,9,13,17H,5,8,10,16H2,1-2H3/b4-3+
InChIKeyMIFOZBRAGZUBEO-ONEGZZNKSA-N
MW313.24 g/mol
LogP3.01
Rot. Bonds7

About 1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine

1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine (PubChem CID 113465486) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine
PubChem CID113465486
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine
SMILESC/C=C/CCNC(CN)c1cc(Br)ccc1OC
InChIInChI=1S/C14H21BrN2O/c1-3-4-5-8-17-13(10-16)12-9-11(15)6-7-14(12)18-2/h3-4,6-7,9,13,17H,5,8,10,16H2,1-2H3/b4-3+
InChIKeyMIFOZBRAGZUBEO-ONEGZZNKSA-N
XLogP3.01
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine
CID 65383167
1-(5-bromo-2-methoxyphenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 65377367
2-(5-bromo-2-methoxyphenyl)-2-(2-hydroxyethylamino)ethanol
CID 66490760
1-(5-bromo-2-methoxyphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43493922
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine
CID 116643369
(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
(1S)-1-(5-bromo-2-methoxyphenyl)pentane-1,5-diamine
CID 171221124
N-propyl-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 55030359

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine (CID 113465486) is 1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine is C/C=C/CCNC(CN)c1cc(Br)ccc1OC.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine?
The InChIKey is MIFOZBRAGZUBEO-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-3-4-5-8-17-13(10-16)12-9-11(15)6-7-14(12)18-2/h3-4,6-7,9,13,17H,5,8,10,16H2,1-2H3/b4-3+.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine?
1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine has a molecular weight of 313.24 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine is sourced from PubChem (CID 113465486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).