N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C18H20IN — CID 43716262

IUPACN-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCc1ccc(NC2CCCCc3ccccc32)cc1I
InChIInChI=1S/C18H20IN/c1-13-10-11-15(12-17(13)19)20-18-9-5-3-7-14-6-2-4-8-16(14)18/h2,4,6,8,10-12,18,20H,3,5,7,9H2,1H3
InChIKeyRXMRFVOANWPKGF-UHFFFAOYSA-N
MW377.27 g/mol
LogP5.48
Rot. Bonds2

About N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 43716262) has the molecular formula C18H20IN and a molecular weight of 377.27 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID43716262
Molecular FormulaC18H20IN
Molecular Weight377.27 g/mol
Exact Mass377.06
IUPAC NameN-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCc1ccc(NC2CCCCc3ccccc32)cc1I
InChIInChI=1S/C18H20IN/c1-13-10-11-15(12-17(13)19)20-18-9-5-3-7-14-6-2-4-8-16(14)18/h2,4,6,8,10-12,18,20H,3,5,7,9H2,1H3
InChIKeyRXMRFVOANWPKGF-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.27
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63448599
N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63477361
N-(4-fluoro-3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 114838359
N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-benzothiophen-5-amine
CID 43687824
N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 146303538
N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79769381
2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile
CID 63476587
N-(3-fluoro-5-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79054379
N-(3-methylsulfanylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43105442
N-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43119146
3-N,3-N-dimethyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,3-diamine
CID 115375952
N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980493

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 43716262) is N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is Cc1ccc(NC2CCCCc3ccccc32)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is RXMRFVOANWPKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN/c1-13-10-11-15(12-17(13)19)20-18-9-5-3-7-14-6-2-4-8-16(14)18/h2,4,6,8,10-12,18,20H,3,5,7,9H2,1H3.
What are the key properties of N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 377.27 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 43716262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).