4-bromo-N-(3-ethoxypropyl)aniline

C11H16BrNO — CID 65176368

IUPAC4-bromo-N-(3-ethoxypropyl)aniline
SMILESCCOCCCNc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO/c1-2-14-9-3-8-13-11-6-4-10(12)5-7-11/h4-7,13H,2-3,8-9H2,1H3
InChIKeyYDKQNKSQCHYPHU-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.29
Rot. Bonds6

About 4-bromo-N-(3-ethoxypropyl)aniline

4-bromo-N-(3-ethoxypropyl)aniline (PubChem CID 65176368) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-bromo-N-(3-ethoxypropyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(3-ethoxypropyl)aniline
PubChem CID65176368
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name4-bromo-N-(3-ethoxypropyl)aniline
SMILESCCOCCCNc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO/c1-2-14-9-3-8-13-11-6-4-10(12)5-7-11/h4-7,13H,2-3,8-9H2,1H3
InChIKeyYDKQNKSQCHYPHU-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-4-methylaniline
CID 65176643
4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65176310
N-(3-ethoxypropyl)-4-(trifluoromethyl)aniline
CID 62648259
4-bromo-N-(3-ethoxypropyl)-3-fluoroaniline
CID 65437705
N-[4-(3-ethoxypropylamino)phenyl]acetamide
CID 65176145
4-bromo-N-(2-propoxyethyl)aniline
CID 62582650
4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline
CID 107573608
1-[4-(3-ethoxypropylamino)phenyl]propan-1-one
CID 114066648
N-(12-ethoxydodecyl)aniline
CID 54545171
N-(3-ethoxypropyl)-4-fluoro-3-methylaniline
CID 65175339
4-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
CID 43455318
N-[2-(2-ethoxyethoxy)ethyl]-4-methylaniline
CID 23009145

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-ethoxypropyl)aniline?
The IUPAC name of 4-bromo-N-(3-ethoxypropyl)aniline (CID 65176368) is 4-bromo-N-(3-ethoxypropyl)aniline.
What is the SMILES notation for 4-bromo-N-(3-ethoxypropyl)aniline?
The canonical SMILES for 4-bromo-N-(3-ethoxypropyl)aniline is CCOCCCNc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(3-ethoxypropyl)aniline?
The InChIKey is YDKQNKSQCHYPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-2-14-9-3-8-13-11-6-4-10(12)5-7-11/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of 4-bromo-N-(3-ethoxypropyl)aniline?
4-bromo-N-(3-ethoxypropyl)aniline has a molecular weight of 258.16 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-ethoxypropyl)aniline is sourced from PubChem (CID 65176368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).