(4-bromophenyl)methyl-(3-ethoxypropyl)azanium

C12H19BrNO+ — CID 7951677

IUPAC(4-bromophenyl)methyl-(3-ethoxypropyl)azanium
SMILESCCOCCC[NH2+]Cc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO/c1-2-15-9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,2-3,8-10H2,1H3/p+1
InChIKeyHQFWVZIFDPAICD-UHFFFAOYSA-O
MW273.19 g/mol
LogP1.94
Rot. Bonds7

About (4-bromophenyl)methyl-(3-ethoxypropyl)azanium

(4-bromophenyl)methyl-(3-ethoxypropyl)azanium (PubChem CID 7951677) has the molecular formula C12H19BrNO+ and a molecular weight of 273.19 g/mol. Its IUPAC name is (4-bromophenyl)methyl-(3-ethoxypropyl)azanium.

Molecular Properties

Compound Name(4-bromophenyl)methyl-(3-ethoxypropyl)azanium
PubChem CID7951677
Molecular FormulaC12H19BrNO+
Molecular Weight273.19 g/mol
Exact Mass272.06
IUPAC Name(4-bromophenyl)methyl-(3-ethoxypropyl)azanium
SMILESCCOCCC[NH2+]Cc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO/c1-2-15-9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,2-3,8-10H2,1H3/p+1
InChIKeyHQFWVZIFDPAICD-UHFFFAOYSA-O
XLogP1.94
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
Benzenemethanamine, 4-bromo-N-methyl-
CID 485400
2-[(3-Bromobenzyl)amino]ethanol
CID 2215605
N-(4-bromobenzyl)-N-(tetrahydro-2-furanylmethyl)amine
CID 2958991
2-{[(3-Bromophenyl)methyl]amino}ethan-1-ol hydrochloride
CID 2960455
Benzenemethanamine, 3-bromo-N-propyl-
CID 457590
Benzenemethanamine, 3-bromo-N-butyl-
CID 457591
Benzenemethanamine, 2-bromo-N-ethyl-
CID 485401
Benzenemethanamine, 2-bromo-N-butyl-
CID 485402
Benzenemethanamine, 4-bromo-N-butyl-
CID 485403
Acetamide, N-(p-bromobenzyl)-2-fluoro-
CID 198020
N-benzyl-1-(4-bromophenyl)methanamine
CID 3876431

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-(3-ethoxypropyl)azanium?
The IUPAC name of (4-bromophenyl)methyl-(3-ethoxypropyl)azanium (CID 7951677) is (4-bromophenyl)methyl-(3-ethoxypropyl)azanium.
What is the SMILES notation for (4-bromophenyl)methyl-(3-ethoxypropyl)azanium?
The canonical SMILES for (4-bromophenyl)methyl-(3-ethoxypropyl)azanium is CCOCCC[NH2+]Cc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl-(3-ethoxypropyl)azanium?
The InChIKey is HQFWVZIFDPAICD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18BrNO/c1-2-15-9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,2-3,8-10H2,1H3/p+1.
What are the key properties of (4-bromophenyl)methyl-(3-ethoxypropyl)azanium?
(4-bromophenyl)methyl-(3-ethoxypropyl)azanium has a molecular weight of 273.19 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-(3-ethoxypropyl)azanium is sourced from PubChem (CID 7951677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).