2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol

C21H29NO — CID 12034366

IUPAC2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol
SMILESCCCC[C@@](CC)(N[C@H](C)c1ccccc1)c1ccccc1O
InChIInChI=1S/C21H29NO/c1-4-6-16-21(5-2,19-14-10-11-15-20(19)23)22-17(3)18-12-8-7-9-13-18/h7-15,17,22-23H,4-6,16H2,1-3H3/t17-,21-/m1/s1
InChIKeyYTQLNFLKMVZLFS-DYESRHJHSA-N
MW311.47 g/mol
LogP5.54
Rot. Bonds8

About 2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol

2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol (PubChem CID 12034366) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol.

Molecular Properties

Compound Name2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol
PubChem CID12034366
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol
SMILESCCCC[C@@](CC)(N[C@H](C)c1ccccc1)c1ccccc1O
InChIInChI=1S/C21H29NO/c1-4-6-16-21(5-2,19-14-10-11-15-20(19)23)22-17(3)18-12-8-7-9-13-18/h7-15,17,22-23H,4-6,16H2,1-3H3/t17-,21-/m1/s1
InChIKeyYTQLNFLKMVZLFS-DYESRHJHSA-N
XLogP5.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-phenyl-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol
CID 101211105
carbonic acid;2-(2-methylhexan-2-yl)phenol
CID 88685515
2-(6-ethylundecan-6-yl)phenol
CID 87183650
2-butyl-2-(2-hydroxyphenyl)heptanoic acid
CID 87233562
2-(8-ethylpentadecan-8-yl)phenol
CID 87184015
2-(11-ethylhenicosan-11-yl)phenol
CID 87183827
2-methyl-2-(1-phenylethylamino)propan-1-ol
CID 60720568
2-[2-(2-hydroxyphenyl)octan-2-yl]phenol
CID 22402788
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
N-(1-phenylethyl)hexan-2-amine
CID 43755937
(2R)-2-amino-2-methyl-N-[(1R)-1-phenylethyl]pentanamide
CID 93340243
2-butyl-2-ethyl-N,N'-diphenylpropanediamide
CID 170847638

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol?
The IUPAC name of 2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol (CID 12034366) is 2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol.
What is the SMILES notation for 2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol?
The canonical SMILES for 2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol is CCCC[C@@](CC)(N[C@H](C)c1ccccc1)c1ccccc1O.
What is the InChIKey of 2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol?
The InChIKey is YTQLNFLKMVZLFS-DYESRHJHSA-N. The full InChI is InChI=1S/C21H29NO/c1-4-6-16-21(5-2,19-14-10-11-15-20(19)23)22-17(3)18-12-8-7-9-13-18/h7-15,17,22-23H,4-6,16H2,1-3H3/t17-,21-/m1/s1.
What are the key properties of 2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol?
2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol has a molecular weight of 311.47 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[(1R)-1-phenylethyl]amino]heptan-3-yl]phenol is sourced from PubChem (CID 12034366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).