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

C18H32BrN — CID 139793988

IUPAC5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine
SMILESCCCCCCCCCCCCC1(Br)C=CC=C(N)C1
InChIInChI=1S/C18H32BrN/c1-2-3-4-5-6-7-8-9-10-11-14-18(19)15-12-13-17(20)16-18/h12-13,15H,2-11,14,16,20H2,1H3
InChIKeyNTRNQFSBIFKSLI-UHFFFAOYSA-N
MW342.37 g/mol
LogP6.23
Rot. Bonds11

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

5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine (PubChem CID 139793988) has the molecular formula C18H32BrN and a molecular weight of 342.37 g/mol. Its IUPAC name is 5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine
PubChem CID139793988
Molecular FormulaC18H32BrN
Molecular Weight342.37 g/mol
Exact Mass341.17
IUPAC Name5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine
SMILESCCCCCCCCCCCCC1(Br)C=CC=C(N)C1
InChIInChI=1S/C18H32BrN/c1-2-3-4-5-6-7-8-9-10-11-14-18(19)15-12-13-17(20)16-18/h12-13,15H,2-11,14,16,20H2,1H3
InChIKeyNTRNQFSBIFKSLI-UHFFFAOYSA-N
XLogP6.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.37
LogP ≤ 56.23
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-hexylcyclohexa-1,3-dien-1-amine
CID 139793982
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-dodecylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine (CID 139793988) is 5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine is CCCCCCCCCCCCC1(Br)C=CC=C(N)C1.
What is the InChIKey of 5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine?
The InChIKey is NTRNQFSBIFKSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32BrN/c1-2-3-4-5-6-7-8-9-10-11-14-18(19)15-12-13-17(20)16-18/h12-13,15H,2-11,14,16,20H2,1H3.
What are the key properties of 5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine?
5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine has a molecular weight of 342.37 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-dodecylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 139793988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).