1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine

C24H39N3 — CID 44591886

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine
SMILESCN(C)c1ccc(CN2CCC(N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)cc1
InChIInChI=1S/C24H39N3/c1-23(2)19-10-13-24(23,3)22(16-19)25-20-11-14-27(15-12-20)17-18-6-8-21(9-7-18)26(4)5/h6-9,19-20,22,25H,10-17H2,1-5H3/t19-,22-,24+/m1/s1
InChIKeyYIPNKKSJZLSJCZ-CKUXNOBLSA-N
MW369.60 g/mol
LogP4.52
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine

1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine (PubChem CID 44591886) has the molecular formula C24H39N3 and a molecular weight of 369.60 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine
PubChem CID44591886
Molecular FormulaC24H39N3
Molecular Weight369.60 g/mol
Exact Mass369.31
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine
SMILESCN(C)c1ccc(CN2CCC(N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)cc1
InChIInChI=1S/C24H39N3/c1-23(2)19-10-13-24(23,3)22(16-19)25-20-11-14-27(15-12-20)17-18-6-8-21(9-7-18)26(4)5/h6-9,19-20,22,25H,10-17H2,1-5H3/t19-,22-,24+/m1/s1
InChIKeyYIPNKKSJZLSJCZ-CKUXNOBLSA-N
XLogP4.52
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine (CID 44591886) is 1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine is CN(C)c1ccc(CN2CCC(N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
The InChIKey is YIPNKKSJZLSJCZ-CKUXNOBLSA-N. The full InChI is InChI=1S/C24H39N3/c1-23(2)19-10-13-24(23,3)22(16-19)25-20-11-14-27(15-12-20)17-18-6-8-21(9-7-18)26(4)5/h6-9,19-20,22,25H,10-17H2,1-5H3/t19-,22-,24+/m1/s1.
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine has a molecular weight of 369.60 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine is sourced from PubChem (CID 44591886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).