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

C22H35N3 — CID 44591885

IUPAC1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(N)cc3)CC1)C2
InChIInChI=1S/C22H35N3/c1-21(2)17-8-11-22(21,3)20(14-17)24-19-9-12-25(13-10-19)15-16-4-6-18(23)7-5-16/h4-7,17,19-20,24H,8-15,23H2,1-3H3/t17-,20-,22+/m1/s1
InChIKeyCIYKQQFNVHITDL-ZNLUXHQJSA-N
MW341.54 g/mol
LogP4.04
Rot. Bonds4

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

1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine (PubChem CID 44591885) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine
PubChem CID44591885
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(N)cc3)CC1)C2
InChIInChI=1S/C22H35N3/c1-21(2)17-8-11-22(21,3)20(14-17)24-19-9-12-25(13-10-19)15-16-4-6-18(23)7-5-16/h4-7,17,19-20,24H,8-15,23H2,1-3H3/t17-,20-,22+/m1/s1
InChIKeyCIYKQQFNVHITDL-ZNLUXHQJSA-N
XLogP4.04
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
The IUPAC name of 1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine (CID 44591885) is 1-[(4-aminophenyl)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-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(N)cc3)CC1)C2.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
The InChIKey is CIYKQQFNVHITDL-ZNLUXHQJSA-N. The full InChI is InChI=1S/C22H35N3/c1-21(2)17-8-11-22(21,3)20(14-17)24-19-9-12-25(13-10-19)15-16-4-6-18(23)7-5-16/h4-7,17,19-20,24H,8-15,23H2,1-3H3/t17-,20-,22+/m1/s1.
What are the key properties of 1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine has a molecular weight of 341.54 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine is sourced from PubChem (CID 44591885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).