2-(azocan-1-ylmethyl)-3-bromoaniline

C14H21BrN2 — CID 43349679

IUPAC2-(azocan-1-ylmethyl)-3-bromoaniline
SMILESNc1cccc(Br)c1CN1CCCCCCC1
InChIInChI=1S/C14H21BrN2/c15-13-7-6-8-14(16)12(13)11-17-9-4-2-1-3-5-10-17/h6-8H,1-5,9-11,16H2
InChIKeyRNOUFZXLAWMQRT-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.80
Rot. Bonds2

About 2-(azocan-1-ylmethyl)-3-bromoaniline

2-(azocan-1-ylmethyl)-3-bromoaniline (PubChem CID 43349679) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-(azocan-1-ylmethyl)-3-bromoaniline.

Molecular Properties

Compound Name2-(azocan-1-ylmethyl)-3-bromoaniline
PubChem CID43349679
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name2-(azocan-1-ylmethyl)-3-bromoaniline
SMILESNc1cccc(Br)c1CN1CCCCCCC1
InChIInChI=1S/C14H21BrN2/c15-13-7-6-8-14(16)12(13)11-17-9-4-2-1-3-5-10-17/h6-8H,1-5,9-11,16H2
InChIKeyRNOUFZXLAWMQRT-UHFFFAOYSA-N
XLogP3.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.80
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

3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43349667
1-[(2-bromo-6-fluorophenyl)methyl]pyrrolidine
CID 70699630
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline
CID 43620149
1-[(2-amino-6-bromophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 43575533
2-[1-[(2-amino-6-bromophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82696390
3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
CID 114462333
1-[(2-amino-6-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 55159357
3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 60973615
1-(furan-2-ylmethyl)piperidine;methanamine
CID 162741090
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline
CID 43575573
3-[(2-amino-6-bromophenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 43349700

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ylmethyl)-3-bromoaniline?
The IUPAC name of 2-(azocan-1-ylmethyl)-3-bromoaniline (CID 43349679) is 2-(azocan-1-ylmethyl)-3-bromoaniline.
What is the SMILES notation for 2-(azocan-1-ylmethyl)-3-bromoaniline?
The canonical SMILES for 2-(azocan-1-ylmethyl)-3-bromoaniline is Nc1cccc(Br)c1CN1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-ylmethyl)-3-bromoaniline?
The InChIKey is RNOUFZXLAWMQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c15-13-7-6-8-14(16)12(13)11-17-9-4-2-1-3-5-10-17/h6-8H,1-5,9-11,16H2.
What are the key properties of 2-(azocan-1-ylmethyl)-3-bromoaniline?
2-(azocan-1-ylmethyl)-3-bromoaniline has a molecular weight of 297.24 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ylmethyl)-3-bromoaniline is sourced from PubChem (CID 43349679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).