4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol

C21H28ClNO — CID 57429577

IUPAC4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(Cl)ccc1O)C(C)C
InChIInChI=1S/C21H28ClNO/c1-15(2)23(16(3)4)13-12-19(17-8-6-5-7-9-17)20-14-18(22)10-11-21(20)24/h5-11,14-16,19,24H,12-13H2,1-4H3/t19-/m1/s1
InChIKeyOMOPOBVKJBCPSA-LJQANCHMSA-N
MW345.91 g/mol
LogP5.69
Rot. Bonds7

About 4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol

4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol (PubChem CID 57429577) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is 4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol
PubChem CID57429577
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC Name4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(Cl)ccc1O)C(C)C
InChIInChI=1S/C21H28ClNO/c1-15(2)23(16(3)4)13-12-19(17-8-6-5-7-9-17)20-14-18(22)10-11-21(20)24/h5-11,14-16,19,24H,12-13H2,1-4H3/t19-/m1/s1
InChIKeyOMOPOBVKJBCPSA-LJQANCHMSA-N
XLogP5.69
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.91
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol?
The IUPAC name of 4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol (CID 57429577) is 4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol.
What is the SMILES notation for 4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol?
The canonical SMILES for 4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol is CC(C)N(CC[C@H](c1ccccc1)c1cc(Cl)ccc1O)C(C)C.
What is the InChIKey of 4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol?
The InChIKey is OMOPOBVKJBCPSA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28ClNO/c1-15(2)23(16(3)4)13-12-19(17-8-6-5-7-9-17)20-14-18(22)10-11-21(20)24/h5-11,14-16,19,24H,12-13H2,1-4H3/t19-/m1/s1.
What are the key properties of 4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol?
4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol has a molecular weight of 345.91 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol is sourced from PubChem (CID 57429577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).