5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline

C12H17BrN2O — CID 79712420

IUPAC5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
SMILESNc1cc(Br)ccc1CN1CCCOCC1
InChIInChI=1S/C12H17BrN2O/c13-11-3-2-10(12(14)8-11)9-15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,9,14H2
InChIKeyHKOVJAMSTKUUAJ-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.25
Rot. Bonds2

About 5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline

5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline (PubChem CID 79712420) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
PubChem CID79712420
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
SMILESNc1cc(Br)ccc1CN1CCCOCC1
InChIInChI=1S/C12H17BrN2O/c13-11-3-2-10(12(14)8-11)9-15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,9,14H2
InChIKeyHKOVJAMSTKUUAJ-UHFFFAOYSA-N
XLogP2.25
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 62986873
4-[[4-bromo-2-(morpholin-4-ylmethyl)phenyl]methyl]morpholine;1-[[4-chloro-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 70566541
5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline
CID 79713595
5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 79713383
5-bromo-2-(1,4-oxazepan-4-yl)aniline
CID 62988135
5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile
CID 160520064
1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 114380449
3-(morpholin-4-ylmethyl)naphthalen-2-amine
CID 61214111
4-(1,4-oxazepan-4-ylmethyl)aniline
CID 62988786
5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline
CID 106586019
1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide
CID 114380375
4-[(7-bromo-3-methylnaphthalen-2-yl)methyl]morpholine
CID 139210695

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline (CID 79712420) is 5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline is Nc1cc(Br)ccc1CN1CCCOCC1.
What is the InChIKey of 5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline?
The InChIKey is HKOVJAMSTKUUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c13-11-3-2-10(12(14)8-11)9-15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,9,14H2.
What are the key properties of 5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline?
5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline has a molecular weight of 285.18 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline is sourced from PubChem (CID 79712420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).