3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine

C25H44N2 — CID 6480538

IUPAC3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine
SMILESC=C(C)[C@H]1CC=C(CNC2CCC(CC3CCC(N)CC3C)C(C)C2)CC1
InChIInChI=1S/C25H44N2/c1-17(2)21-7-5-20(6-8-21)16-27-25-12-10-23(19(4)14-25)15-22-9-11-24(26)13-18(22)3/h5,18-19,21-25,27H,1,6-16,26H2,2-4H3/t18?,19?,21-,22?,23?,24?,25?/m0/s1
InChIKeyJEUXCSGCABCYNV-ABXQCMROSA-N
MW372.64 g/mol
LogP5.84
Rot. Bonds6

About 3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine

3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine (PubChem CID 6480538) has the molecular formula C25H44N2 and a molecular weight of 372.64 g/mol. Its IUPAC name is 3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine
PubChem CID6480538
Molecular FormulaC25H44N2
Molecular Weight372.64 g/mol
Exact Mass372.35
IUPAC Name3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine
SMILESC=C(C)[C@H]1CC=C(CNC2CCC(CC3CCC(N)CC3C)C(C)C2)CC1
InChIInChI=1S/C25H44N2/c1-17(2)21-7-5-20(6-8-21)16-27-25-12-10-23(19(4)14-25)15-22-9-11-24(26)13-18(22)3/h5,18-19,21-25,27H,1,6-16,26H2,2-4H3/t18?,19?,21-,22?,23?,24?,25?/m0/s1
InChIKeyJEUXCSGCABCYNV-ABXQCMROSA-N
XLogP5.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine?
The IUPAC name of 3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine (CID 6480538) is 3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine?
The canonical SMILES for 3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine is C=C(C)[C@H]1CC=C(CNC2CCC(CC3CCC(N)CC3C)C(C)C2)CC1.
What is the InChIKey of 3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine?
The InChIKey is JEUXCSGCABCYNV-ABXQCMROSA-N. The full InChI is InChI=1S/C25H44N2/c1-17(2)21-7-5-20(6-8-21)16-27-25-12-10-23(19(4)14-25)15-22-9-11-24(26)13-18(22)3/h5,18-19,21-25,27H,1,6-16,26H2,2-4H3/t18?,19?,21-,22?,23?,24?,25?/m0/s1.
What are the key properties of 3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine?
3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine has a molecular weight of 372.64 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 6480538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).