N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine

C16H27N — CID 129230189

IUPACN-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine
SMILESCC1=CC(C)[C@@H](C(C)C)CC=C1/N=C/C(C)C
InChIInChI=1S/C16H27N/c1-11(2)10-17-16-8-7-15(12(3)4)13(5)9-14(16)6/h8-13,15H,7H2,1-6H3/b17-10+/t13?,15-/m1/s1
InChIKeyFFGNYZFLHIMMNV-NCTADDORSA-N
MW233.40 g/mol
LogP4.86
Rot. Bonds3

About N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine

N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine (PubChem CID 129230189) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine.

Molecular Properties

Compound NameN-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine
PubChem CID129230189
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC NameN-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine
SMILESCC1=CC(C)[C@@H](C(C)C)CC=C1/N=C/C(C)C
InChIInChI=1S/C16H27N/c1-11(2)10-17-16-8-7-15(12(3)4)13(5)9-14(16)6/h8-13,15H,7H2,1-6H3/b17-10+/t13?,15-/m1/s1
InChIKeyFFGNYZFLHIMMNV-NCTADDORSA-N
XLogP4.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine?
The IUPAC name of N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine (CID 129230189) is N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine.
What is the SMILES notation for N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine?
The canonical SMILES for N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine is CC1=CC(C)[C@@H](C(C)C)CC=C1/N=C/C(C)C.
What is the InChIKey of N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine?
The InChIKey is FFGNYZFLHIMMNV-NCTADDORSA-N. The full InChI is InChI=1S/C16H27N/c1-11(2)10-17-16-8-7-15(12(3)4)13(5)9-14(16)6/h8-13,15H,7H2,1-6H3/b17-10+/t13?,15-/m1/s1.
What are the key properties of N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine?
N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine has a molecular weight of 233.40 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine is sourced from PubChem (CID 129230189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).