[(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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Related Compounds

[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol
CID 19014393
1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol
CID 54360896
[(3S,4R)-1-butyl-4-phenylpiperidin-3-yl]methanol
CID 70364830
4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline
CID 23197578
3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile
CID 57219100
N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
CID 70083965
(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methanol
CID 19900552
1-butyl-3,4-diphenylpiperidine;hydrochloride
CID 3030420
benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol
CID 174897850
(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842256
4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride
CID 67674496
4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
CID 67673628

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).