(3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine

C26H39NO3 — CID 7707299

IUPAC(3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
SMILESCOc1ccc(CNCC[C@@H](CCC(C)C)c2ccc(OC(C)C)cc2)cc1OC
InChIInChI=1S/C26H39NO3/c1-19(2)7-9-23(22-10-12-24(13-11-22)30-20(3)4)15-16-27-18-21-8-14-25(28-5)26(17-21)29-6/h8,10-14,17,19-20,23,27H,7,9,15-16,18H2,1-6H3/t23-/m1/s1
InChIKeyDMCQEBYHMSYASW-HSZRJFAPSA-N
MW413.60 g/mol
LogP6.19
Rot. Bonds13

About (3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine

(3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine (PubChem CID 7707299) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is (3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine.

Molecular Properties

Compound Name(3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
PubChem CID7707299
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name(3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
SMILESCOc1ccc(CNCC[C@@H](CCC(C)C)c2ccc(OC(C)C)cc2)cc1OC
InChIInChI=1S/C26H39NO3/c1-19(2)7-9-23(22-10-12-24(13-11-22)30-20(3)4)15-16-27-18-21-8-14-25(28-5)26(17-21)29-6/h8,10-14,17,19-20,23,27H,7,9,15-16,18H2,1-6H3/t23-/m1/s1
InChIKeyDMCQEBYHMSYASW-HSZRJFAPSA-N
XLogP6.19
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 56.19
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]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine with MolForge

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Related Compounds

(3R)-N-[(4-methoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
CID 7714620
(3R)-N-benzyl-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
CID 2048004
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-methylheptan-1-amine
CID 3958867
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 61483916
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584619
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711694
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 44531084
N'-(2,5-dimethoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54807445
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 7093998

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine?
The IUPAC name of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine (CID 7707299) is (3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine.
What is the SMILES notation for (3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine?
The canonical SMILES for (3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine is COc1ccc(CNCC[C@@H](CCC(C)C)c2ccc(OC(C)C)cc2)cc1OC.
What is the InChIKey of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine?
The InChIKey is DMCQEBYHMSYASW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H39NO3/c1-19(2)7-9-23(22-10-12-24(13-11-22)30-20(3)4)15-16-27-18-21-8-14-25(28-5)26(17-21)29-6/h8,10-14,17,19-20,23,27H,7,9,15-16,18H2,1-6H3/t23-/m1/s1.
What are the key properties of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine?
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine has a molecular weight of 413.60 g/mol, XLogP of 6.19, 13 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]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine is sourced from PubChem (CID 7707299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).