2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide

C16H31ClN2O2 — CID 87065238

IUPAC2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide
SMILESCOC/C(C)=C/C(C(C)C)N(C)C(=O)C(NCl)C(C)(C)C
InChIInChI=1S/C16H31ClN2O2/c1-11(2)13(9-12(3)10-21-8)19(7)15(20)14(18-17)16(4,5)6/h9,11,13-14,18H,10H2,1-8H3/b12-9+
InChIKeyPNKBUCNFRNEVTD-FMIVXFBMSA-N
MW318.89 g/mol
LogP3.22
Rot. Bonds7

About 2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide

2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide (PubChem CID 87065238) has the molecular formula C16H31ClN2O2 and a molecular weight of 318.89 g/mol. Its IUPAC name is 2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide
PubChem CID87065238
Molecular FormulaC16H31ClN2O2
Molecular Weight318.89 g/mol
Exact Mass318.21
IUPAC Name2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide
SMILESCOC/C(C)=C/C(C(C)C)N(C)C(=O)C(NCl)C(C)(C)C
InChIInChI=1S/C16H31ClN2O2/c1-11(2)13(9-12(3)10-21-8)19(7)15(20)14(18-17)16(4,5)6/h9,11,13-14,18H,10H2,1-8H3/b12-9+
InChIKeyPNKBUCNFRNEVTD-FMIVXFBMSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.89
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of 2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide (CID 87065238) is 2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for 2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for 2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide is COC/C(C)=C/C(C(C)C)N(C)C(=O)C(NCl)C(C)(C)C.
What is the InChIKey of 2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide?
The InChIKey is PNKBUCNFRNEVTD-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H31ClN2O2/c1-11(2)13(9-12(3)10-21-8)19(7)15(20)14(18-17)16(4,5)6/h9,11,13-14,18H,10H2,1-8H3/b12-9+.
What are the key properties of 2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide?
2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide has a molecular weight of 318.89 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 87065238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).