(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine

C24H41NO3 — CID 7093998

IUPAC(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
SMILESCOc1ccc(CNCC[C@@H](CCC(C)C)[C@@H]2CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C24H41NO3/c1-18(2)7-9-20(21-12-14-28-24(3,4)16-21)11-13-25-17-19-8-10-22(26-5)23(15-19)27-6/h8,10,15,18,20-21,25H,7,9,11-14,16-17H2,1-6H3/t20-,21-/m1/s1
InChIKeyGTEPJOQKWIWTCQ-NHCUHLMSSA-N
MW391.60 g/mol
LogP5.44
Rot. Bonds11

About (3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine

(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine (PubChem CID 7093998) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is (3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine.

Molecular Properties

Compound Name(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
PubChem CID7093998
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
SMILESCOc1ccc(CNCC[C@@H](CCC(C)C)[C@@H]2CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C24H41NO3/c1-18(2)7-9-20(21-12-14-28-24(3,4)16-21)11-13-25-17-19-8-10-22(26-5)23(15-19)27-6/h8,10,15,18,20-21,25H,7,9,11-14,16-17H2,1-6H3/t20-,21-/m1/s1
InChIKeyGTEPJOQKWIWTCQ-NHCUHLMSSA-N
XLogP5.44
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propan-1-amine
CID 7077766
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743
4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069325
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine
CID 7094770
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 2028700
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7077029
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
CID 7707299
(3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 34253767
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-4-methylcyclohexan-1-amine
CID 7632688
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 61483916
(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078963
(3R)-N-benzyl-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078961

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine?
The IUPAC name of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine (CID 7093998) is (3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine.
What is the SMILES notation for (3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine?
The canonical SMILES for (3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine is COc1ccc(CNCC[C@@H](CCC(C)C)[C@@H]2CCOC(C)(C)C2)cc1OC.
What is the InChIKey of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine?
The InChIKey is GTEPJOQKWIWTCQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H41NO3/c1-18(2)7-9-20(21-12-14-28-24(3,4)16-21)11-13-25-17-19-8-10-22(26-5)23(15-19)27-6/h8,10,15,18,20-21,25H,7,9,11-14,16-17H2,1-6H3/t20-,21-/m1/s1.
What are the key properties of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine?
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine has a molecular weight of 391.60 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine is sourced from PubChem (CID 7093998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).