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

C19H33N — CID 44570707

IUPACN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]butan-1-amine
SMILESC=C[C@]1(C)CC[C@@H](C(=C)CNCCCC)C[C@H]1C(=C)C
InChIInChI=1S/C19H33N/c1-7-9-12-20-14-16(5)17-10-11-19(6,8-2)18(13-17)15(3)4/h8,17-18,20H,2-3,5,7,9-14H2,1,4,6H3/t17-,18+,19-/m1/s1
InChIKeyRMVCJTAHTMLIST-CEXWTWQISA-N
MW275.48 g/mol
LogP5.12
Rot. Bonds8

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

N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]butan-1-amine (PubChem CID 44570707) has the molecular formula C19H33N and a molecular weight of 275.48 g/mol. Its IUPAC name is N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]butan-1-amine
PubChem CID44570707
Molecular FormulaC19H33N
Molecular Weight275.48 g/mol
Exact Mass275.26
IUPAC NameN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]butan-1-amine
SMILESC=C[C@]1(C)CC[C@@H](C(=C)CNCCCC)C[C@H]1C(=C)C
InChIInChI=1S/C19H33N/c1-7-9-12-20-14-16(5)17-10-11-19(6,8-2)18(13-17)15(3)4/h8,17-18,20H,2-3,5,7,9-14H2,1,4,6H3/t17-,18+,19-/m1/s1
InChIKeyRMVCJTAHTMLIST-CEXWTWQISA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]butan-1-amine?
The IUPAC name of N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]butan-1-amine (CID 44570707) is N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]butan-1-amine.
What is the SMILES notation for N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]butan-1-amine?
The canonical SMILES for N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]butan-1-amine is C=C[C@]1(C)CC[C@@H](C(=C)CNCCCC)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]butan-1-amine?
The InChIKey is RMVCJTAHTMLIST-CEXWTWQISA-N. The full InChI is InChI=1S/C19H33N/c1-7-9-12-20-14-16(5)17-10-11-19(6,8-2)18(13-17)15(3)4/h8,17-18,20H,2-3,5,7,9-14H2,1,4,6H3/t17-,18+,19-/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]butan-1-amine?
N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]butan-1-amine has a molecular weight of 275.48 g/mol, XLogP of 5.12, 8 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]butan-1-amine is sourced from PubChem (CID 44570707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).