N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline

C13H17N — CID 101110107

IUPACN-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline
SMILESCc1ccc(N[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C13H17N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h3,5,7-10,12,14H,2,4,6H2,1H3/t12-/m1/s1
InChIKeySHBZAWZNCXPZEW-GFCCVEGCSA-N
MW187.29 g/mol
LogP3.52
Rot. Bonds2

About N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline

N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline (PubChem CID 101110107) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline.

Molecular Properties

Compound NameN-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline
PubChem CID101110107
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline
SMILESCc1ccc(N[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C13H17N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h3,5,7-10,12,14H,2,4,6H2,1H3/t12-/m1/s1
InChIKeySHBZAWZNCXPZEW-GFCCVEGCSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline?
The IUPAC name of N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline (CID 101110107) is N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline.
What is the SMILES notation for N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline?
The canonical SMILES for N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline is Cc1ccc(N[C@@H]2C=CCCC2)cc1.
What is the InChIKey of N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline?
The InChIKey is SHBZAWZNCXPZEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h3,5,7-10,12,14H,2,4,6H2,1H3/t12-/m1/s1.
What are the key properties of N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline?
N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline has a molecular weight of 187.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline is sourced from PubChem (CID 101110107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).