[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol

C18H30N2O — CID 18653697

IUPAC[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol
SMILESCCCCN1CC[C@H](c2ccc(N(C)C)cc2)[C@@H](CO)C1
InChIInChI=1S/C18H30N2O/c1-4-5-11-20-12-10-18(16(13-20)14-21)15-6-8-17(9-7-15)19(2)3/h6-9,16,18,21H,4-5,10-14H2,1-3H3/t16-,18-/m1/s1
InChIKeyCQTOATVNXKJCTD-SJLPKXTDSA-N
MW290.45 g/mol
LogP2.95
Rot. Bonds6

About [(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol

[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol (PubChem CID 18653697) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is [(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol
PubChem CID18653697
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol
SMILESCCCCN1CC[C@H](c2ccc(N(C)C)cc2)[C@@H](CO)C1
InChIInChI=1S/C18H30N2O/c1-4-5-11-20-12-10-18(16(13-20)14-21)15-6-8-17(9-7-15)19(2)3/h6-9,16,18,21H,4-5,10-14H2,1-3H3/t16-,18-/m1/s1
InChIKeyCQTOATVNXKJCTD-SJLPKXTDSA-N
XLogP2.95
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol (CID 18653697) is [(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol is CCCCN1CC[C@H](c2ccc(N(C)C)cc2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol?
The InChIKey is CQTOATVNXKJCTD-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-5-11-20-12-10-18(16(13-20)14-21)15-6-8-17(9-7-15)19(2)3/h6-9,16,18,21H,4-5,10-14H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of [(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol?
[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol has a molecular weight of 290.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol is sourced from PubChem (CID 18653697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).