5-bromo-5-hexylcyclohexa-1,3-dien-1-amine

C12H20BrN — CID 139793982

IUPAC5-bromo-5-hexylcyclohexa-1,3-dien-1-amine
SMILESCCCCCCC1(Br)C=CC=C(N)C1
InChIInChI=1S/C12H20BrN/c1-2-3-4-5-8-12(13)9-6-7-11(14)10-12/h6-7,9H,2-5,8,10,14H2,1H3
InChIKeyMJCOARNQKMRRPP-UHFFFAOYSA-N
MW258.20 g/mol
LogP3.89
Rot. Bonds5

About 5-bromo-5-hexylcyclohexa-1,3-dien-1-amine

5-bromo-5-hexylcyclohexa-1,3-dien-1-amine (PubChem CID 139793982) has the molecular formula C12H20BrN and a molecular weight of 258.20 g/mol. Its IUPAC name is 5-bromo-5-hexylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-bromo-5-hexylcyclohexa-1,3-dien-1-amine
PubChem CID139793982
Molecular FormulaC12H20BrN
Molecular Weight258.20 g/mol
Exact Mass257.08
IUPAC Name5-bromo-5-hexylcyclohexa-1,3-dien-1-amine
SMILESCCCCCCC1(Br)C=CC=C(N)C1
InChIInChI=1S/C12H20BrN/c1-2-3-4-5-8-12(13)9-6-7-11(14)10-12/h6-7,9H,2-5,8,10,14H2,1H3
InChIKeyMJCOARNQKMRRPP-UHFFFAOYSA-N
XLogP3.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 53.89
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'}

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Related Compounds

5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine
CID 139793988
5-chloro-5-hexylcyclohexa-1,3-dien-1-amine
CID 139793977
1-pentylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 152768164
5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile
CID 140662742
(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051
(2-decyl-1,3-dihydroinden-2-yl)methanamine
CID 65406549
1,1,2-tribromo-2-heptylcyclopropane
CID 10970857
5-benzyl-5-hexylcyclohexa-1,3-dien-1-ol
CID 67779505
bis(4,4-dihexylpyridin-1-amine);octane
CID 175314408
(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
CID 101350451
1-decylcyclopropan-1-amine
CID 66023987
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-hexylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-bromo-5-hexylcyclohexa-1,3-dien-1-amine (CID 139793982) is 5-bromo-5-hexylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-bromo-5-hexylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-bromo-5-hexylcyclohexa-1,3-dien-1-amine is CCCCCCC1(Br)C=CC=C(N)C1.
What is the InChIKey of 5-bromo-5-hexylcyclohexa-1,3-dien-1-amine?
The InChIKey is MJCOARNQKMRRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN/c1-2-3-4-5-8-12(13)9-6-7-11(14)10-12/h6-7,9H,2-5,8,10,14H2,1H3.
What are the key properties of 5-bromo-5-hexylcyclohexa-1,3-dien-1-amine?
5-bromo-5-hexylcyclohexa-1,3-dien-1-amine has a molecular weight of 258.20 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-hexylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 139793982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).