N-methyl-10aH-heptalen-1-imine

C13H13N — CID 91441446

IUPACN-methyl-10aH-heptalen-1-imine
SMILESC/N=C1\C=CC=CC2=CC=CC=CC21
InChIInChI=1S/C13H13N/c1-14-13-10-6-5-8-11-7-3-2-4-9-12(11)13/h2-10,12H,1H3/b14-13+
InChIKeyKYYPCJRESJDZRT-BUHFOSPRSA-N
MW183.25 g/mol
LogP2.85
Rot. Bonds

About N-methyl-10aH-heptalen-1-imine

N-methyl-10aH-heptalen-1-imine (PubChem CID 91441446) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is N-methyl-10aH-heptalen-1-imine.

Molecular Properties

Compound NameN-methyl-10aH-heptalen-1-imine
PubChem CID91441446
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC NameN-methyl-10aH-heptalen-1-imine
SMILESC/N=C1\C=CC=CC2=CC=CC=CC21
InChIInChI=1S/C13H13N/c1-14-13-10-6-5-8-11-7-3-2-4-9-12(11)13/h2-10,12H,1H3/b14-13+
InChIKeyKYYPCJRESJDZRT-BUHFOSPRSA-N
XLogP2.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-11-fluoro-4-methyl-2-azabicyclo[6.5.0]trideca-1,3,6,10,12-pentaene
CID 144450432
1-cyclohexa-1,3-dien-1-yl-N-methylethanimine
CID 59809510
7-propan-2-yl-2H-azepine
CID 89227398
1-N,2-N,3-trimethylcyclohexa-3,5-diene-1,2-diimine
CID 89378852
N-ethyl-3,6-dimethylcyclohexa-2,4-dien-1-imine
CID 89534872
N,2-dimethylcyclohexa-2,4-dien-1-imine
CID 89613262
1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine
CID 90360570
(3S)-3-methyl-7-[(4S)-4-methylcyclohepta-1,6-dien-1-yl]-3,4-dihydro-2H-azepine
CID 90396298
10aH-heptalen-1-imine
CID 90890085
N-methyl-1-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanimine
CID 91073954
(E)-N,5-dimethyl-3-(3-methylpent-2-en-2-yl)hept-3-en-2-imine
CID 91160701
N-heptalen-1-yl-10aH-heptalen-1-imine
CID 91515383

Frequently Asked Questions

What is the IUPAC name of N-methyl-10aH-heptalen-1-imine?
The IUPAC name of N-methyl-10aH-heptalen-1-imine (CID 91441446) is N-methyl-10aH-heptalen-1-imine.
What is the SMILES notation for N-methyl-10aH-heptalen-1-imine?
The canonical SMILES for N-methyl-10aH-heptalen-1-imine is C/N=C1\C=CC=CC2=CC=CC=CC21.
What is the InChIKey of N-methyl-10aH-heptalen-1-imine?
The InChIKey is KYYPCJRESJDZRT-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H13N/c1-14-13-10-6-5-8-11-7-3-2-4-9-12(11)13/h2-10,12H,1H3/b14-13+.
What are the key properties of N-methyl-10aH-heptalen-1-imine?
N-methyl-10aH-heptalen-1-imine has a molecular weight of 183.25 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-10aH-heptalen-1-imine is sourced from PubChem (CID 91441446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).