N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine

C13H20BrNO — CID 115584489

IUPACN-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO/c1-2-16-10-4-3-9-15-11-12-5-7-13(14)8-6-12/h5-8,15H,2-4,9-11H2,1H3
InChIKeyXFPAZNAKPAQDIV-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.36
Rot. Bonds8

About N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine

N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine (PubChem CID 115584489) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine
PubChem CID115584489
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC NameN-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO/c1-2-16-10-4-3-9-15-11-12-5-7-13(14)8-6-12/h5-8,15H,2-4,9-11H2,1H3
InChIKeyXFPAZNAKPAQDIV-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.36
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

3-ethoxy-N-[(4-methylphenyl)methyl]propan-1-amine
CID 4716360
4-[(3-ethoxypropylamino)methyl]-N,N-diethylaniline
CID 4719418
2-ethoxy-N-[(4-ethylphenyl)methyl]ethanamine
CID 43590757
N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine
CID 115584497
N-[[4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808490
4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride
CID 17157552
4-ethoxy-N-[(3-fluorophenyl)methyl]butan-1-amine
CID 115584501
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
4-ethoxy-N-(pyridin-3-ylmethyl)butan-1-amine;hydrochloride
CID 115584514
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964
4-bromo-N-(3-ethoxypropyl)aniline
CID 65176368

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine (CID 115584489) is N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine is CCOCCCCNCc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine?
The InChIKey is XFPAZNAKPAQDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-2-16-10-4-3-9-15-11-12-5-7-13(14)8-6-12/h5-8,15H,2-4,9-11H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine?
N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine is sourced from PubChem (CID 115584489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).