trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine

C21H37N — CID 134188042

IUPACtrans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine
SMILESC=C(CC(C)(C)C)N[C@H]1CCC[C@H](CCC(/C=C\C)=C/C)C1
InChIInChI=1S/C21H37N/c1-7-10-18(8-2)13-14-19-11-9-12-20(15-19)22-17(3)16-21(4,5)6/h7-8,10,19-20,22H,3,9,11-16H2,1-2,4-6H3/b10-7-,18-8+/t19-,20+/m1/s1
InChIKeyBNMXMCXRRGTECP-PVHXSGDSSA-N
MW303.53 g/mol
LogP6.39
Rot. Bonds7

About trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine

trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine (PubChem CID 134188042) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine
PubChem CID134188042
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Nametrans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine
SMILESC=C(CC(C)(C)C)N[C@H]1CCC[C@H](CCC(/C=C\C)=C/C)C1
InChIInChI=1S/C21H37N/c1-7-10-18(8-2)13-14-19-11-9-12-20(15-19)22-17(3)16-21(4,5)6/h7-8,10,19-20,22H,3,9,11-16H2,1-2,4-6H3/b10-7-,18-8+/t19-,20+/m1/s1
InChIKeyBNMXMCXRRGTECP-PVHXSGDSSA-N
XLogP6.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine?
The IUPAC name of trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine (CID 134188042) is trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine is C=C(CC(C)(C)C)N[C@H]1CCC[C@H](CCC(/C=C\C)=C/C)C1.
What is the InChIKey of trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine?
The InChIKey is BNMXMCXRRGTECP-PVHXSGDSSA-N. The full InChI is InChI=1S/C21H37N/c1-7-10-18(8-2)13-14-19-11-9-12-20(15-19)22-17(3)16-21(4,5)6/h7-8,10,19-20,22H,3,9,11-16H2,1-2,4-6H3/b10-7-,18-8+/t19-,20+/m1/s1.
What are the key properties of trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine?
trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine has a molecular weight of 303.53 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-(4,4-dimethylpent-1-en-2-yl)-3-[(Z,3Z)-3-ethylidenehex-4-enyl]cyclohexan-1-amine is sourced from PubChem (CID 134188042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).