4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline

C19H30N2 — CID 43732195

IUPAC4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2ccc(N3CCCC3)cc2)CC(C)(C)C1
InChIInChI=1S/C19H30N2/c1-15-12-17(14-19(2,3)13-15)20-16-6-8-18(9-7-16)21-10-4-5-11-21/h6-9,15,17,20H,4-5,10-14H2,1-3H3
InChIKeyRFQRKVDQWCKJLB-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.91
Rot. Bonds3

About 4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline

4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline (PubChem CID 43732195) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline
PubChem CID43732195
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2ccc(N3CCCC3)cc2)CC(C)(C)C1
InChIInChI=1S/C19H30N2/c1-15-12-17(14-19(2,3)13-15)20-16-6-8-18(9-7-16)21-10-4-5-11-21/h6-9,15,17,20H,4-5,10-14H2,1-3H3
InChIKeyRFQRKVDQWCKJLB-UHFFFAOYSA-N
XLogP4.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline?
The IUPAC name of 4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline (CID 43732195) is 4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline.
What is the SMILES notation for 4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline?
The canonical SMILES for 4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline is CC1CC(Nc2ccc(N3CCCC3)cc2)CC(C)(C)C1.
What is the InChIKey of 4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline?
The InChIKey is RFQRKVDQWCKJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-15-12-17(14-19(2,3)13-15)20-16-6-8-18(9-7-16)21-10-4-5-11-21/h6-9,15,17,20H,4-5,10-14H2,1-3H3.
What are the key properties of 4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline?
4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline has a molecular weight of 286.46 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline is sourced from PubChem (CID 43732195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).