(1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine

C14H18N2O2 — CID 92856471

IUPAC(1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine
SMILESCN(C)[C@H]1C=CC[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O2/c1-15(2)13-10-6-9-12(14(13)16(17)18)11-7-4-3-5-8-11/h3-8,10,12-14H,9H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyXEFALROTPLJINF-IHRRRGAJSA-N
MW246.31 g/mol
LogP2.31
Rot. Bonds3

About (1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine

(1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine (PubChem CID 92856471) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name(1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine
PubChem CID92856471
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine
SMILESCN(C)[C@H]1C=CC[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O2/c1-15(2)13-10-6-9-12(14(13)16(17)18)11-7-4-3-5-8-11/h3-8,10,12-14H,9H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyXEFALROTPLJINF-IHRRRGAJSA-N
XLogP2.31
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one
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(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
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(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one
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(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine
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N,N-dimethyl-4-phenylpyrazolidin-3-amine
CID 78235357
ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
CID 166440093
ethyl (4S,5S,6S)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
CID 166439920
(1R,9S,11R,12S)-9-methyl-12-nitro-11-phenyl-13-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine?
The IUPAC name of (1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine (CID 92856471) is (1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine.
What is the SMILES notation for (1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine?
The canonical SMILES for (1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine is CN(C)[C@H]1C=CC[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine?
The InChIKey is XEFALROTPLJINF-IHRRRGAJSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-15(2)13-10-6-9-12(14(13)16(17)18)11-7-4-3-5-8-11/h3-8,10,12-14H,9H2,1-2H3/t12-,13-,14-/m0/s1.
What are the key properties of (1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine?
(1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine has a molecular weight of 246.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-N,N-dimethyl-6-nitro-5-phenylcyclohex-2-en-1-amine is sourced from PubChem (CID 92856471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).