5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline

C15H23BrN2 — CID 79713595

IUPAC5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline
SMILESCCC1CCCN(Cc2ccc(Br)cc2N)CC1
InChIInChI=1S/C15H23BrN2/c1-2-12-4-3-8-18(9-7-12)11-13-5-6-14(16)10-15(13)17/h5-6,10,12H,2-4,7-9,11,17H2,1H3
InChIKeyNWARCEVEWYFUTK-UHFFFAOYSA-N
MW311.27 g/mol
LogP4.04
Rot. Bonds3

About 5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline

5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline (PubChem CID 79713595) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline
PubChem CID79713595
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline
SMILESCCC1CCCN(Cc2ccc(Br)cc2N)CC1
InChIInChI=1S/C15H23BrN2/c1-2-12-4-3-8-18(9-7-12)11-13-5-6-14(16)10-15(13)17/h5-6,10,12H,2-4,7-9,11,17H2,1H3
InChIKeyNWARCEVEWYFUTK-UHFFFAOYSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline
CID 106586019
5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 79713383
5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline
CID 113417884
1-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylpiperidine
CID 63456658
5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 79712420
4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline
CID 113281299
1-[(2-amino-4-bromophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 114380391
1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide
CID 114380375
1-[(4-bromophenyl)methyl]-4-ethylpiperidine
CID 63456491
1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 114380449
4-[(4-ethylpiperidin-1-yl)methyl]-2-methylaniline
CID 61421994
1-[5-bromo-2-(bromomethyl)phenyl]-4-ethylpiperidine
CID 107081123

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline (CID 79713595) is 5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline is CCC1CCCN(Cc2ccc(Br)cc2N)CC1.
What is the InChIKey of 5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline?
The InChIKey is NWARCEVEWYFUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-2-12-4-3-8-18(9-7-12)11-13-5-6-14(16)10-15(13)17/h5-6,10,12H,2-4,7-9,11,17H2,1H3.
What are the key properties of 5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline?
5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline has a molecular weight of 311.27 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline is sourced from PubChem (CID 79713595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).