(2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine

C15H27N — CID 54172537

IUPAC(2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine
SMILESC[C@H](CN)C1=CCC[C@H]2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C15H27N/c1-11-6-5-9-15(3)13(11)7-4-8-14(15)12(2)10-16/h8,11-13H,4-7,9-10,16H2,1-3H3/t11-,12+,13-,15-/m0/s1
InChIKeyOWAPZGWSJBKOCK-XFMPKHEZSA-N
MW221.39 g/mol
LogP3.74
Rot. Bonds2

About (2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine

(2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine (PubChem CID 54172537) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is (2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine.

Molecular Properties

Compound Name(2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine
PubChem CID54172537
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name(2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine
SMILESC[C@H](CN)C1=CCC[C@H]2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C15H27N/c1-11-6-5-9-15(3)13(11)7-4-8-14(15)12(2)10-16/h8,11-13H,4-7,9-10,16H2,1-3H3/t11-,12+,13-,15-/m0/s1
InChIKeyOWAPZGWSJBKOCK-XFMPKHEZSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine?
The IUPAC name of (2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine (CID 54172537) is (2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine.
What is the SMILES notation for (2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine?
The canonical SMILES for (2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine is C[C@H](CN)C1=CCC[C@H]2[C@@H](C)CCC[C@]12C.
What is the InChIKey of (2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine?
The InChIKey is OWAPZGWSJBKOCK-XFMPKHEZSA-N. The full InChI is InChI=1S/C15H27N/c1-11-6-5-9-15(3)13(11)7-4-8-14(15)12(2)10-16/h8,11-13H,4-7,9-10,16H2,1-3H3/t11-,12+,13-,15-/m0/s1.
What are the key properties of (2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine?
(2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine has a molecular weight of 221.39 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aS,5S,8aS)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-amine is sourced from PubChem (CID 54172537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).