(1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane

C11H21N3 — CID 10512063

IUPAC(1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane
SMILESCC[C@@]1(C)C[C@H](C)C[C@@](C)(N=[N+]=[N-])C1
InChIInChI=1S/C11H21N3/c1-5-10(3)6-9(2)7-11(4,8-10)13-14-12/h9H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyCZZSQSSXKDACEW-GARJFASQSA-N
MW195.31 g/mol
LogP4.29
Rot. Bonds2

About (1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane

(1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane (PubChem CID 10512063) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is (1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane.

Molecular Properties

Compound Name(1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane
PubChem CID10512063
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name(1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane
SMILESCC[C@@]1(C)C[C@H](C)C[C@@](C)(N=[N+]=[N-])C1
InChIInChI=1S/C11H21N3/c1-5-10(3)6-9(2)7-11(4,8-10)13-14-12/h9H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyCZZSQSSXKDACEW-GARJFASQSA-N
XLogP4.29
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-Azido-3,5-dimethyl-adamantane
CID 357108
1-Azido-3-methyladamantane
CID 357113
1-Azido-1,3,3,5,5-pentamethylcyclohexane
CID 10774241
1,3,3-Trimethyl-5-propylcyclohexan-1-amine
CID 9812949
cis-(3S,5R)-1-azido-1,3,5-trimethylcyclohexane
CID 10487285
trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane
CID 10559770
3-Ethyl-1,3,5-trimethylcyclohexan-1-amine
CID 9812868
5-Ethyl-1,3,3-trimethylcyclohexan-1-amine
CID 10154228
cis-(1R,5R)-5-ethyl-1,3,3-trimethylcyclohexan-1-amine
CID 10197887
trans-(1S,5R)-1,3,3-trimethyl-5-propylcyclohexan-1-amine
CID 10751375
trans-(1S,5R)-5-ethyl-1,3,3-trimethylcyclohexan-1-amine
CID 10822133
cis-(1S,5S)-5-ethyl-1,3,3-trimethylcyclohexan-1-amine
CID 11147968

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane?
The IUPAC name of (1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane (CID 10512063) is (1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane.
What is the SMILES notation for (1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane?
The canonical SMILES for (1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane is CC[C@@]1(C)C[C@H](C)C[C@@](C)(N=[N+]=[N-])C1.
What is the InChIKey of (1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane?
The InChIKey is CZZSQSSXKDACEW-GARJFASQSA-N. The full InChI is InChI=1S/C11H21N3/c1-5-10(3)6-9(2)7-11(4,8-10)13-14-12/h9H,5-8H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of (1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane?
(1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane has a molecular weight of 195.31 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane is sourced from PubChem (CID 10512063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).