[1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine

C18H21ClN2 — CID 143706000

IUPAC[1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine
SMILESNCC1(C2=CC(Cl)CC=C2)CC=C(c2cccnc2)CC1
InChIInChI=1S/C18H21ClN2/c19-17-5-1-4-16(11-17)18(13-20)8-6-14(7-9-18)15-3-2-10-21-12-15/h1-4,6,10-12,17H,5,7-9,13,20H2
InChIKeyVTYXOKCACNMAFM-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.09
Rot. Bonds3

About [1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine

[1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine (PubChem CID 143706000) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is [1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine.

Molecular Properties

Compound Name[1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine
PubChem CID143706000
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name[1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine
SMILESNCC1(C2=CC(Cl)CC=C2)CC=C(c2cccnc2)CC1
InChIInChI=1S/C18H21ClN2/c19-17-5-1-4-16(11-17)18(13-20)8-6-14(7-9-18)15-3-2-10-21-12-15/h1-4,6,10-12,17H,5,7-9,13,20H2
InChIKeyVTYXOKCACNMAFM-UHFFFAOYSA-N
XLogP4.09
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine with MolForge

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Related Compounds

8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carbaldehyde
CID 143204892
ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid
CID 172806705
(4-pyridin-3-ylpiperidin-4-yl)methanamine
CID 80522475
5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-amine
CID 122463364
2-chloro-4-pyridin-3-yl-2,5-dihydropyrimidine
CID 91434978
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride
CID 71184626
N,N-diethyl-5-pyridin-3-ylcyclohexa-1,5-dien-1-amine
CID 22758288
1-(aminomethyl)-4-pyridin-3-ylcyclohexan-1-ol
CID 82283334
[(2R)-8-pyridin-3-yl-3,4-dihydro-2H-chromen-2-yl]methanamine
CID 15942465
3-(1-methyl-3,4-dihydro-2H-pyridin-5-yl)pyridine
CID 10942960
7-pyridin-3-yl-2H-azepine
CID 174357758
cyclopenta[c]azepine
CID 638010

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine?
The IUPAC name of [1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine (CID 143706000) is [1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine.
What is the SMILES notation for [1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine?
The canonical SMILES for [1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine is NCC1(C2=CC(Cl)CC=C2)CC=C(c2cccnc2)CC1.
What is the InChIKey of [1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine?
The InChIKey is VTYXOKCACNMAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c19-17-5-1-4-16(11-17)18(13-20)8-6-14(7-9-18)15-3-2-10-21-12-15/h1-4,6,10-12,17H,5,7-9,13,20H2.
What are the key properties of [1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine?
[1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine has a molecular weight of 300.83 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorocyclohexa-1,5-dien-1-yl)-4-pyridin-3-ylcyclohex-3-en-1-yl]methanamine is sourced from PubChem (CID 143706000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).