2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline

C21H32N2 — CID 69010173

IUPAC2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline
SMILESCC1=C(c2cc(C(C)(C)N3CCCC3)ccc2N)CCCC1C
InChIInChI=1S/C21H32N2/c1-15-8-7-9-18(16(15)2)19-14-17(10-11-20(19)22)21(3,4)23-12-5-6-13-23/h10-11,14-15H,5-9,12-13,22H2,1-4H3
InChIKeyNLPFSIJIKLMHRB-UHFFFAOYSA-N
MW312.50 g/mol
LogP5.19
Rot. Bonds3

About 2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline

2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline (PubChem CID 69010173) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline
PubChem CID69010173
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline
SMILESCC1=C(c2cc(C(C)(C)N3CCCC3)ccc2N)CCCC1C
InChIInChI=1S/C21H32N2/c1-15-8-7-9-18(16(15)2)19-14-17(10-11-20(19)22)21(3,4)23-12-5-6-13-23/h10-11,14-15H,5-9,12-13,22H2,1-4H3
InChIKeyNLPFSIJIKLMHRB-UHFFFAOYSA-N
XLogP5.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline?
The IUPAC name of 2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline (CID 69010173) is 2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline.
What is the SMILES notation for 2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline?
The canonical SMILES for 2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline is CC1=C(c2cc(C(C)(C)N3CCCC3)ccc2N)CCCC1C.
What is the InChIKey of 2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline?
The InChIKey is NLPFSIJIKLMHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2/c1-15-8-7-9-18(16(15)2)19-14-17(10-11-20(19)22)21(3,4)23-12-5-6-13-23/h10-11,14-15H,5-9,12-13,22H2,1-4H3.
What are the key properties of 2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline?
2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline has a molecular weight of 312.50 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)aniline is sourced from PubChem (CID 69010173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).