N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine

C19H26N2 — CID 123310484

IUPACN-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine
SMILESCC1=CC=C(N(C2=CC=CCNC2)C2CC=CCC2)CC1
InChIInChI=1S/C19H26N2/c1-16-10-12-18(13-11-16)21(17-7-3-2-4-8-17)19-9-5-6-14-20-15-19/h2-3,5-6,9-10,12,17,20H,4,7-8,11,13-15H2,1H3
InChIKeyIOBGJALSWLRVPF-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.06
Rot. Bonds3

About N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine

N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine (PubChem CID 123310484) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine.

Molecular Properties

Compound NameN-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine
PubChem CID123310484
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC NameN-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine
SMILESCC1=CC=C(N(C2=CC=CCNC2)C2CC=CCC2)CC1
InChIInChI=1S/C19H26N2/c1-16-10-12-18(13-11-16)21(17-7-3-2-4-8-17)19-9-5-6-14-20-15-19/h2-3,5-6,9-10,12,17,20H,4,7-8,11,13-15H2,1H3
InChIKeyIOBGJALSWLRVPF-UHFFFAOYSA-N
XLogP4.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine?
The IUPAC name of N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine (CID 123310484) is N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine.
What is the SMILES notation for N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine?
The canonical SMILES for N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine is CC1=CC=C(N(C2=CC=CCNC2)C2CC=CCC2)CC1.
What is the InChIKey of N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine?
The InChIKey is IOBGJALSWLRVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-16-10-12-18(13-11-16)21(17-7-3-2-4-8-17)19-9-5-6-14-20-15-19/h2-3,5-6,9-10,12,17,20H,4,7-8,11,13-15H2,1H3.
What are the key properties of N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine?
N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine has a molecular weight of 282.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohex-3-en-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)-2,7-dihydro-1H-azepin-3-amine is sourced from PubChem (CID 123310484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).