(3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine

C22H43NO — CID 155353341

IUPAC(3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine
SMILESCCC(C)[C@@H](CC(N)[C@H]1CC[C@@H](C)C[C@H]1C)C1CCC(OC)CC1
InChIInChI=1S/C22H43NO/c1-6-16(3)21(18-8-10-19(24-5)11-9-18)14-22(23)20-12-7-15(2)13-17(20)4/h15-22H,6-14,23H2,1-5H3/t15-,16?,17-,18?,19?,20+,21-,22?/m1/s1
InChIKeyKYQYWLHJIIKBLA-UUBBAFPCSA-N
MW337.59 g/mol
LogP5.64
Rot. Bonds7

About (3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine

(3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine (PubChem CID 155353341) has the molecular formula C22H43NO and a molecular weight of 337.59 g/mol. Its IUPAC name is (3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine.

Molecular Properties

Compound Name(3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine
PubChem CID155353341
Molecular FormulaC22H43NO
Molecular Weight337.59 g/mol
Exact Mass337.33
IUPAC Name(3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine
SMILESCCC(C)[C@@H](CC(N)[C@H]1CC[C@@H](C)C[C@H]1C)C1CCC(OC)CC1
InChIInChI=1S/C22H43NO/c1-6-16(3)21(18-8-10-19(24-5)11-9-18)14-22(23)20-12-7-15(2)13-17(20)4/h15-22H,6-14,23H2,1-5H3/t15-,16?,17-,18?,19?,20+,21-,22?/m1/s1
InChIKeyKYQYWLHJIIKBLA-UUBBAFPCSA-N
XLogP5.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine?
The IUPAC name of (3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine (CID 155353341) is (3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine.
What is the SMILES notation for (3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine?
The canonical SMILES for (3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine is CCC(C)[C@@H](CC(N)[C@H]1CC[C@@H](C)C[C@H]1C)C1CCC(OC)CC1.
What is the InChIKey of (3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine?
The InChIKey is KYQYWLHJIIKBLA-UUBBAFPCSA-N. The full InChI is InChI=1S/C22H43NO/c1-6-16(3)21(18-8-10-19(24-5)11-9-18)14-22(23)20-12-7-15(2)13-17(20)4/h15-22H,6-14,23H2,1-5H3/t15-,16?,17-,18?,19?,20+,21-,22?/m1/s1.
What are the key properties of (3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine?
(3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine has a molecular weight of 337.59 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-(4-methoxycyclohexyl)-4-methylhexan-1-amine is sourced from PubChem (CID 155353341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).