N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine

C14H19N — CID 123215024

IUPACN-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine
SMILESC/N=C/C=CC1=CC(C)(C)C=CC=C1C
InChIInChI=1S/C14H19N/c1-12-7-5-9-14(2,3)11-13(12)8-6-10-15-4/h5-11H,1-4H3/b8-6?,15-10+
InChIKeyZGSWCHFCXDRHKC-JGBIDOTOSA-N
MW201.31 g/mol
LogP3.71
Rot. Bonds2

About N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine

N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine (PubChem CID 123215024) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine
PubChem CID123215024
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC NameN-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine
SMILESC/N=C/C=CC1=CC(C)(C)C=CC=C1C
InChIInChI=1S/C14H19N/c1-12-7-5-9-14(2,3)11-13(12)8-6-10-15-4/h5-11H,1-4H3/b8-6?,15-10+
InChIKeyZGSWCHFCXDRHKC-JGBIDOTOSA-N
XLogP3.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.71
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

(2Z,4E)-6-fluoro-N-methyl-3-propan-2-ylhexa-2,4-dien-1-imine
CID 139444855
(2Z,4E)-6-fluoro-N-methyl-3-propan-2-ylhepta-2,4-dien-1-imine
CID 170194966
(2Z,6Z)-2-fluoro-N,3-dimethyl-4,5-dimethylideneocta-2,6-dien-1-imine
CID 144036268
(3,7-Dimethyl-octa-2,4,6-trienylideneamino)-acetonitrile
CID 5371973
2H-3-benzazepine
CID 23177331
N-methylhepta-2,4-dien-1-imine
CID 53832217
N-propylhex-2-en-1-imine
CID 57162826
3-tert-butyl-2H-pyridin-2-ide;rhenium
CID 57708296
(2E,4E,6E,8E)-N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine
CID 60138482
(2E,4E)-N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine
CID 60138488
(2E,4E)-N-butyl-2-methyl-6-methylideneocta-2,4,7-trien-1-imine
CID 60138499
5-methyl-2H-azepine
CID 68207866

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine?
The IUPAC name of N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine (CID 123215024) is N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine.
What is the SMILES notation for N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine?
The canonical SMILES for N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine is C/N=C/C=CC1=CC(C)(C)C=CC=C1C.
What is the InChIKey of N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine?
The InChIKey is ZGSWCHFCXDRHKC-JGBIDOTOSA-N. The full InChI is InChI=1S/C14H19N/c1-12-7-5-9-14(2,3)11-13(12)8-6-10-15-4/h5-11H,1-4H3/b8-6?,15-10+.
What are the key properties of N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine?
N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine has a molecular weight of 201.31 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)prop-2-en-1-imine is sourced from PubChem (CID 123215024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).