N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine

C21H35N — CID 44570709

IUPACN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine
SMILESC=C[C@]1(C)CC[C@@H](C(=C)CNC2CCCCC2)C[C@H]1C(=C)C
InChIInChI=1S/C21H35N/c1-6-21(5)13-12-18(14-20(21)16(2)3)17(4)15-22-19-10-8-7-9-11-19/h6,18-20,22H,1-2,4,7-15H2,3,5H3/t18-,20+,21-/m1/s1
InChIKeyAUSKUTBIKIWYDF-HLAWJBBLSA-N
MW301.52 g/mol
LogP5.65
Rot. Bonds6

About N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine

N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine (PubChem CID 44570709) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine
PubChem CID44570709
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC NameN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine
SMILESC=C[C@]1(C)CC[C@@H](C(=C)CNC2CCCCC2)C[C@H]1C(=C)C
InChIInChI=1S/C21H35N/c1-6-21(5)13-12-18(14-20(21)16(2)3)17(4)15-22-19-10-8-7-9-11-19/h6,18-20,22H,1-2,4,7-15H2,3,5H3/t18-,20+,21-/m1/s1
InChIKeyAUSKUTBIKIWYDF-HLAWJBBLSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine?
The IUPAC name of N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine (CID 44570709) is N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine.
What is the SMILES notation for N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine?
The canonical SMILES for N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine is C=C[C@]1(C)CC[C@@H](C(=C)CNC2CCCCC2)C[C@H]1C(=C)C.
What is the InChIKey of N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine?
The InChIKey is AUSKUTBIKIWYDF-HLAWJBBLSA-N. The full InChI is InChI=1S/C21H35N/c1-6-21(5)13-12-18(14-20(21)16(2)3)17(4)15-22-19-10-8-7-9-11-19/h6,18-20,22H,1-2,4,7-15H2,3,5H3/t18-,20+,21-/m1/s1.
What are the key properties of N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine?
N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine has a molecular weight of 301.52 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine is sourced from PubChem (CID 44570709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).