N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide

C16H27NO — CID 12049725

IUPACN-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide
SMILESC[C@H]1CCC[C@]2(C)CC[C@H](C(C)(C)NC=O)C=C12
InChIInChI=1S/C16H27NO/c1-12-6-5-8-16(4)9-7-13(10-14(12)16)15(2,3)17-11-18/h10-13H,5-9H2,1-4H3,(H,17,18)/t12-,13-,16+/m0/s1
InChIKeyXJNGSVNNIXUPGR-HEHGZKQESA-N
MW249.40 g/mol
LogP3.67
Rot. Bonds3

About N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide

N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide (PubChem CID 12049725) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide.

Molecular Properties

Compound NameN-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide
PubChem CID12049725
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide
SMILESC[C@H]1CCC[C@]2(C)CC[C@H](C(C)(C)NC=O)C=C12
InChIInChI=1S/C16H27NO/c1-12-6-5-8-16(4)9-7-13(10-14(12)16)15(2,3)17-11-18/h10-13H,5-9H2,1-4H3,(H,17,18)/t12-,13-,16+/m0/s1
InChIKeyXJNGSVNNIXUPGR-HEHGZKQESA-N
XLogP3.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide?
The IUPAC name of N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide (CID 12049725) is N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide.
What is the SMILES notation for N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide?
The canonical SMILES for N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide is C[C@H]1CCC[C@]2(C)CC[C@H](C(C)(C)NC=O)C=C12.
What is the InChIKey of N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide?
The InChIKey is XJNGSVNNIXUPGR-HEHGZKQESA-N. The full InChI is InChI=1S/C16H27NO/c1-12-6-5-8-16(4)9-7-13(10-14(12)16)15(2,3)17-11-18/h10-13H,5-9H2,1-4H3,(H,17,18)/t12-,13-,16+/m0/s1.
What are the key properties of N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide?
N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide has a molecular weight of 249.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl]formamide is sourced from PubChem (CID 12049725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).