N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine

C13H21BrN2O2 — CID 174301576

IUPACN'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine
SMILESCOC(CNCCCNc1cccc(Br)c1)OC
InChIInChI=1S/C13H21BrN2O2/c1-17-13(18-2)10-15-7-4-8-16-12-6-3-5-11(14)9-12/h3,5-6,9,13,15-16H,4,7-8,10H2,1-2H3
InChIKeySBUFZYOWZHSNOQ-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.46
Rot. Bonds9

About N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine

N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine (PubChem CID 174301576) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine
PubChem CID174301576
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC NameN'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine
SMILESCOC(CNCCCNc1cccc(Br)c1)OC
InChIInChI=1S/C13H21BrN2O2/c1-17-13(18-2)10-15-7-4-8-16-12-6-3-5-11(14)9-12/h3,5-6,9,13,15-16H,4,7-8,10H2,1-2H3
InChIKeySBUFZYOWZHSNOQ-UHFFFAOYSA-N
XLogP2.46
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-2,2-dimethoxyethanamine
CID 60657346
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
3-bromo-N-octylaniline
CID 43129310
N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide
CID 75499410
5-(3-bromoanilino)pentan-1-ol
CID 62227140
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
3-bromo-N-(3-methylsulfonylpropyl)aniline
CID 63190564
N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
CID 56650104
(2S)-1-(3-bromoanilino)butan-2-ol
CID 93345591
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 55093133

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine?
The IUPAC name of N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine (CID 174301576) is N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine?
The canonical SMILES for N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine is COC(CNCCCNc1cccc(Br)c1)OC.
What is the InChIKey of N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine?
The InChIKey is SBUFZYOWZHSNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-17-13(18-2)10-15-7-4-8-16-12-6-3-5-11(14)9-12/h3,5-6,9,13,15-16H,4,7-8,10H2,1-2H3.
What are the key properties of N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine?
N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine has a molecular weight of 317.23 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine is sourced from PubChem (CID 174301576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).