N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline

C12H13N — CID 12937631

IUPACN-[(1R)-cyclohexa-2,4-dien-1-yl]aniline
SMILESC1=CC[C@@H](Nc2ccccc2)C=C1
InChIInChI=1S/C12H13N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,12-13H,10H2/t12-/m0/s1
InChIKeyANEBMVONCYUSJZ-LBPRGKRZSA-N
MW171.24 g/mol
LogP2.98
Rot. Bonds2

About N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline

N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline (PubChem CID 12937631) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline.

Molecular Properties

Compound NameN-[(1R)-cyclohexa-2,4-dien-1-yl]aniline
PubChem CID12937631
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC NameN-[(1R)-cyclohexa-2,4-dien-1-yl]aniline
SMILESC1=CC[C@@H](Nc2ccccc2)C=C1
InChIInChI=1S/C12H13N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,12-13H,10H2/t12-/m0/s1
InChIKeyANEBMVONCYUSJZ-LBPRGKRZSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline?
The IUPAC name of N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline (CID 12937631) is N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline.
What is the SMILES notation for N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline?
The canonical SMILES for N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline is C1=CC[C@@H](Nc2ccccc2)C=C1.
What is the InChIKey of N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline?
The InChIKey is ANEBMVONCYUSJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,12-13H,10H2/t12-/m0/s1.
What are the key properties of N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline?
N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline has a molecular weight of 171.24 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-cyclohexa-2,4-dien-1-yl]aniline is sourced from PubChem (CID 12937631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).