1-bromooctan-1-amine

C8H18BrN — CID 87659812

IUPAC1-bromooctan-1-amine
SMILESCCCCCCCC(N)Br
InChIInChI=1S/C8H18BrN/c1-2-3-4-5-6-7-8(9)10/h8H,2-7,10H2,1H3
InChIKeyKUJQKMBXNVQPIW-UHFFFAOYSA-N
MW208.14 g/mol
LogP3.03
Rot. Bonds6

About 1-bromooctan-1-amine

1-bromooctan-1-amine (PubChem CID 87659812) has the molecular formula C8H18BrN and a molecular weight of 208.14 g/mol. Its IUPAC name is 1-bromooctan-1-amine.

Molecular Properties

Compound Name1-bromooctan-1-amine
PubChem CID87659812
Molecular FormulaC8H18BrN
Molecular Weight208.14 g/mol
Exact Mass207.06
IUPAC Name1-bromooctan-1-amine
SMILESCCCCCCCC(N)Br
InChIInChI=1S/C8H18BrN/c1-2-3-4-5-6-7-8(9)10/h8H,2-7,10H2,1H3
InChIKeyKUJQKMBXNVQPIW-UHFFFAOYSA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
6-bromopentadecane
CID 86639780
henicosane-8,14-diamine;dihydrochloride
CID 170909168
hexadecane-6,7-diamine
CID 57245820
tritriacontane-16,17-diamine
CID 57106039
hexacosane-1,1-diamine
CID 137375175
hexatriacontane-18,19-diamine
CID 57054547
12-bromodotriacontane
CID 122613066
hexatriacontane-1,1-diamine
CID 21495844
octadecan-9-amine;hydrochloride
CID 19002510
1-bromododecane-1,12-diamine
CID 175488635

Frequently Asked Questions

What is the IUPAC name of 1-bromooctan-1-amine?
The IUPAC name of 1-bromooctan-1-amine (CID 87659812) is 1-bromooctan-1-amine.
What is the SMILES notation for 1-bromooctan-1-amine?
The canonical SMILES for 1-bromooctan-1-amine is CCCCCCCC(N)Br.
What is the InChIKey of 1-bromooctan-1-amine?
The InChIKey is KUJQKMBXNVQPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrN/c1-2-3-4-5-6-7-8(9)10/h8H,2-7,10H2,1H3.
What are the key properties of 1-bromooctan-1-amine?
1-bromooctan-1-amine has a molecular weight of 208.14 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromooctan-1-amine is sourced from PubChem (CID 87659812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).