2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline

C14H22N2 — CID 97051035

IUPAC2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline
SMILESCc1ccc(N)c(N2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C14H22N2/c1-10-4-5-13(15)14(7-10)16-8-11(2)6-12(3)9-16/h4-5,7,11-12H,6,8-9,15H2,1-3H3/t11-,12+
InChIKeyYHJQBGGQEKDNHE-TXEJJXNPSA-N
MW218.34 g/mol
LogP3.06
Rot. Bonds1

About 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline

2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline (PubChem CID 97051035) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline
PubChem CID97051035
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline
SMILESCc1ccc(N)c(N2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C14H22N2/c1-10-4-5-13(15)14(7-10)16-8-11(2)6-12(3)9-16/h4-5,7,11-12H,6,8-9,15H2,1-3H3/t11-,12+
InChIKeyYHJQBGGQEKDNHE-TXEJJXNPSA-N
XLogP3.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.06
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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline?
The IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline (CID 97051035) is 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline.
What is the SMILES notation for 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline?
The canonical SMILES for 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline is Cc1ccc(N)c(N2C[C@H](C)C[C@H](C)C2)c1.
What is the InChIKey of 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline?
The InChIKey is YHJQBGGQEKDNHE-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H22N2/c1-10-4-5-13(15)14(7-10)16-8-11(2)6-12(3)9-16/h4-5,7,11-12H,6,8-9,15H2,1-3H3/t11-,12+.
What are the key properties of 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline?
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline has a molecular weight of 218.34 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline is sourced from PubChem (CID 97051035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).