N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine

C16H27NO — CID 167000986

IUPACN-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine
SMILESC[C@@H]1C=C(OCCNC2CCCCC2)C=C[C@@H]1C
InChIInChI=1S/C16H27NO/c1-13-8-9-16(12-14(13)2)18-11-10-17-15-6-4-3-5-7-15/h8-9,12-15,17H,3-7,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyTYMNHACLHRRKCL-UONOGXRCSA-N
MW249.40 g/mol
LogP3.65
Rot. Bonds5

About N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine

N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine (PubChem CID 167000986) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine
PubChem CID167000986
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine
SMILESC[C@@H]1C=C(OCCNC2CCCCC2)C=C[C@@H]1C
InChIInChI=1S/C16H27NO/c1-13-8-9-16(12-14(13)2)18-11-10-17-15-6-4-3-5-7-15/h8-9,12-15,17H,3-7,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyTYMNHACLHRRKCL-UONOGXRCSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine?
The IUPAC name of N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine (CID 167000986) is N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine.
What is the SMILES notation for N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine?
The canonical SMILES for N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine is C[C@@H]1C=C(OCCNC2CCCCC2)C=C[C@@H]1C.
What is the InChIKey of N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine?
The InChIKey is TYMNHACLHRRKCL-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27NO/c1-13-8-9-16(12-14(13)2)18-11-10-17-15-6-4-3-5-7-15/h8-9,12-15,17H,3-7,10-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine?
N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine has a molecular weight of 249.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine is sourced from PubChem (CID 167000986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).