N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine

C13H19BrN2O — CID 75499211

IUPACN'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine
SMILESBrc1cccc(NCCNC2CCOCC2)c1
InChIInChI=1S/C13H19BrN2O/c14-11-2-1-3-13(10-11)16-7-6-15-12-4-8-17-9-5-12/h1-3,10,12,15-16H,4-9H2
InChIKeyKXVKQTFOIYUOSZ-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.63
Rot. Bonds5

About N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine

N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine (PubChem CID 75499211) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine
PubChem CID75499211
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC NameN'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine
SMILESBrc1cccc(NCCNC2CCOCC2)c1
InChIInChI=1S/C13H19BrN2O/c14-11-2-1-3-13(10-11)16-7-6-15-12-4-8-17-9-5-12/h1-3,10,12,15-16H,4-9H2
InChIKeyKXVKQTFOIYUOSZ-UHFFFAOYSA-N
XLogP2.63
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.63
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

3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline
CID 62583480
N-(3-bromophenyl)oxan-4-amine
CID 43608425
N-(oxolan-3-yl)-N'-phenylethane-1,2-diamine
CID 115693261
N'-(3-chlorophenyl)-N-cyclopropylethane-1,2-diamine
CID 62559395
N-[(3-bromophenyl)methyl]oxepan-4-amine
CID 65081407
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
3-bromo-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]aniline
CID 62560814
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
N-(3-bromophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106061607
3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline
CID 63502175
N-[2-(6-bromonaphthalen-2-yl)oxyethyl]oxan-4-amine
CID 63100210
N-[2-(2-bromophenyl)ethyl]oxan-4-amine
CID 115653013

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine (CID 75499211) is N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine is Brc1cccc(NCCNC2CCOCC2)c1.
What is the InChIKey of N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine?
The InChIKey is KXVKQTFOIYUOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c14-11-2-1-3-13(10-11)16-7-6-15-12-4-8-17-9-5-12/h1-3,10,12,15-16H,4-9H2.
What are the key properties of N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine?
N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine has a molecular weight of 299.21 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 75499211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).