(2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine

C28H46N2O — CID 92529681

IUPAC(2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine
SMILESCC1=C(CC[C@@H](C)N(C)Cc2ccc(OCCCN3CCCC3)cc2)C(C)(C)CCC1
InChIInChI=1S/C28H46N2O/c1-23-10-8-17-28(3,4)27(23)16-11-24(2)29(5)22-25-12-14-26(15-13-25)31-21-9-20-30-18-6-7-19-30/h12-15,24H,6-11,16-22H2,1-5H3/t24-/m1/s1
InChIKeyRBXOPQWTFVHNTK-XMMPIXPASA-N
MW426.69 g/mol
LogP6.68
Rot. Bonds11

About (2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine

(2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine (PubChem CID 92529681) has the molecular formula C28H46N2O and a molecular weight of 426.69 g/mol. Its IUPAC name is (2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine.

Molecular Properties

Compound Name(2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine
PubChem CID92529681
Molecular FormulaC28H46N2O
Molecular Weight426.69 g/mol
Exact Mass426.36
IUPAC Name(2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine
SMILESCC1=C(CC[C@@H](C)N(C)Cc2ccc(OCCCN3CCCC3)cc2)C(C)(C)CCC1
InChIInChI=1S/C28H46N2O/c1-23-10-8-17-28(3,4)27(23)16-11-24(2)29(5)22-25-12-14-26(15-13-25)31-21-9-20-30-18-6-7-19-30/h12-15,24H,6-11,16-22H2,1-5H3/t24-/m1/s1
InChIKeyRBXOPQWTFVHNTK-XMMPIXPASA-N
XLogP6.68
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride
CID 54603892
4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
CID 61493668
N-ethyl-N-[[4-(5-pyrrolidin-1-ylpentoxy)phenyl]methyl]ethanamine
CID 46890597
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
N-ethyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 46890555
N,N-dimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-amine;dihydrochloride
CID 3079543
1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane
CID 161298234
1-[2-(4-propylphenoxy)ethyl]pyrrolidine
CID 54244276
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethanamine
CID 11653402
2-piperidin-1-yl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 10269848
1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine?
The IUPAC name of (2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine (CID 92529681) is (2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine.
What is the SMILES notation for (2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine?
The canonical SMILES for (2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine is CC1=C(CC[C@@H](C)N(C)Cc2ccc(OCCCN3CCCC3)cc2)C(C)(C)CCC1.
What is the InChIKey of (2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine?
The InChIKey is RBXOPQWTFVHNTK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H46N2O/c1-23-10-8-17-28(3,4)27(23)16-11-24(2)29(5)22-25-12-14-26(15-13-25)31-21-9-20-30-18-6-7-19-30/h12-15,24H,6-11,16-22H2,1-5H3/t24-/m1/s1.
What are the key properties of (2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine?
(2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine has a molecular weight of 426.69 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine is sourced from PubChem (CID 92529681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).