1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine

C27H38N2 — CID 139113387

IUPAC1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine
SMILESCC(C)(N)Cc1ccccc1[C@H]1CC2CC1[C@H](c1ccccc1CC(C)(C)N)C2
InChIInChI=1S/C27H38N2/c1-26(2,28)16-19-9-5-7-11-21(19)23-13-18-14-24(25(23)15-18)22-12-8-6-10-20(22)17-27(3,4)29/h5-12,18,23-25H,13-17,28-29H2,1-4H3/t18?,23-,24+,25?
InChIKeyYRNRJECABNKEQO-VJMWJIOOSA-N
MW390.62 g/mol
LogP5.54
Rot. Bonds6

About 1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine

1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine (PubChem CID 139113387) has the molecular formula C27H38N2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine
PubChem CID139113387
Molecular FormulaC27H38N2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC Name1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine
SMILESCC(C)(N)Cc1ccccc1[C@H]1CC2CC1[C@H](c1ccccc1CC(C)(C)N)C2
InChIInChI=1S/C27H38N2/c1-26(2,28)16-19-9-5-7-11-21(19)23-13-18-14-24(25(23)15-18)22-12-8-6-10-20(22)17-27(3,4)29/h5-12,18,23-25H,13-17,28-29H2,1-4H3/t18?,23-,24+,25?
InChIKeyYRNRJECABNKEQO-VJMWJIOOSA-N
XLogP5.54
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine (CID 139113387) is 1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine is CC(C)(N)Cc1ccccc1[C@H]1CC2CC1[C@H](c1ccccc1CC(C)(C)N)C2.
What is the InChIKey of 1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine?
The InChIKey is YRNRJECABNKEQO-VJMWJIOOSA-N. The full InChI is InChI=1S/C27H38N2/c1-26(2,28)16-19-9-5-7-11-21(19)23-13-18-14-24(25(23)15-18)22-12-8-6-10-20(22)17-27(3,4)29/h5-12,18,23-25H,13-17,28-29H2,1-4H3/t18?,23-,24+,25?.
What are the key properties of 1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine?
1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine has a molecular weight of 390.62 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,6S)-6-[2-(2-amino-2-methylpropyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-2-methylpropan-2-amine is sourced from PubChem (CID 139113387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).