(1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine

C27H45NO — CID 154621226

IUPAC(1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine
SMILESCCCCCCCCCN(Cc1ccc(OC)cc1)C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C27H45NO/c1-6-7-8-9-10-11-12-17-28(20-22-13-15-24(29-5)16-14-22)26-19-23-18-25(21(26)2)27(23,3)4/h13-16,21,23,25-26H,6-12,17-20H2,1-5H3/t21-,23+,25-,26?/m1/s1
InChIKeyYEXRZLOGCVSZJD-LKKBWZENSA-N
MW399.66 g/mol
LogP7.32
Rot. Bonds12

About (1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine

(1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine (PubChem CID 154621226) has the molecular formula C27H45NO and a molecular weight of 399.66 g/mol. Its IUPAC name is (1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine
PubChem CID154621226
Molecular FormulaC27H45NO
Molecular Weight399.66 g/mol
Exact Mass399.35
IUPAC Name(1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine
SMILESCCCCCCCCCN(Cc1ccc(OC)cc1)C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C27H45NO/c1-6-7-8-9-10-11-12-17-28(20-22-13-15-24(29-5)16-14-22)26-19-23-18-25(21(26)2)27(23,3)4/h13-16,21,23,25-26H,6-12,17-20H2,1-5H3/t21-,23+,25-,26?/m1/s1
InChIKeyYEXRZLOGCVSZJD-LKKBWZENSA-N
XLogP7.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine (CID 154621226) is (1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine is CCCCCCCCCN(Cc1ccc(OC)cc1)C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of (1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is YEXRZLOGCVSZJD-LKKBWZENSA-N. The full InChI is InChI=1S/C27H45NO/c1-6-7-8-9-10-11-12-17-28(20-22-13-15-24(29-5)16-14-22)26-19-23-18-25(21(26)2)27(23,3)4/h13-16,21,23,25-26H,6-12,17-20H2,1-5H3/t21-,23+,25-,26?/m1/s1.
What are the key properties of (1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine?
(1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 399.66 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethyl-N-nonylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 154621226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).