(2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine

C14H17BrIN — CID 114260407

IUPAC(2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine
SMILESBrc1ccc(NC2/C=C\CCCCC2)cc1I
InChIInChI=1S/C14H17BrIN/c15-13-9-8-12(10-14(13)16)17-11-6-4-2-1-3-5-7-11/h4,6,8-11,17H,1-3,5,7H2/b6-4-
InChIKeyWKQBKYMSYWEULO-XQRVVYSFSA-N
MW406.11 g/mol
LogP5.35
Rot. Bonds2

About (2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine

(2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine (PubChem CID 114260407) has the molecular formula C14H17BrIN and a molecular weight of 406.11 g/mol. Its IUPAC name is (2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine.

Molecular Properties

Compound Name(2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine
PubChem CID114260407
Molecular FormulaC14H17BrIN
Molecular Weight406.11 g/mol
Exact Mass404.96
IUPAC Name(2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine
SMILESBrc1ccc(NC2/C=C\CCCCC2)cc1I
InChIInChI=1S/C14H17BrIN/c15-13-9-8-12(10-14(13)16)17-11-6-4-2-1-3-5-7-11/h4,6,8-11,17H,1-3,5,7H2/b6-4-
InChIKeyWKQBKYMSYWEULO-XQRVVYSFSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.11
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline
CID 107907073
(2E)-N-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-amine
CID 114227819
N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine
CID 114227910
N-cyclohex-2-en-1-yl-3-iodoaniline
CID 107906519
4-bromo-N-(cyclooctylmethyl)-3-iodoaniline
CID 114259568
(2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine
CID 114227821
(2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine
CID 132500493
N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline
CID 101110107
3-bromo-N-cyclohex-2-en-1-yl-5-methylaniline
CID 107908431
(2Z)-N-(2,3,4,5,6-pentafluorophenyl)cyclooct-2-en-1-amine
CID 101429390
3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline
CID 107907161
N-(4-bromo-3-iodophenyl)-1-propan-2-ylpiperidin-4-amine
CID 114259571

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine?
The IUPAC name of (2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine (CID 114260407) is (2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine.
What is the SMILES notation for (2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine?
The canonical SMILES for (2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine is Brc1ccc(NC2/C=C\CCCCC2)cc1I.
What is the InChIKey of (2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine?
The InChIKey is WKQBKYMSYWEULO-XQRVVYSFSA-N. The full InChI is InChI=1S/C14H17BrIN/c15-13-9-8-12(10-14(13)16)17-11-6-4-2-1-3-5-7-11/h4,6,8-11,17H,1-3,5,7H2/b6-4-.
What are the key properties of (2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine?
(2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine has a molecular weight of 406.11 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine is sourced from PubChem (CID 114260407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).