4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol

C14H21ClN2O — CID 82975278

IUPAC4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
SMILESCC(c1cc(Cl)ccc1O)N1CCCN(C)CC1
InChIInChI=1S/C14H21ClN2O/c1-11(13-10-12(15)4-5-14(13)18)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3
InChIKeyRGPZFRVPSDCHJX-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.74
Rot. Bonds2

About 4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol

4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol (PubChem CID 82975278) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
PubChem CID82975278
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
SMILESCC(c1cc(Cl)ccc1O)N1CCCN(C)CC1
InChIInChI=1S/C14H21ClN2O/c1-11(13-10-12(15)4-5-14(13)18)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3
InChIKeyRGPZFRVPSDCHJX-UHFFFAOYSA-N
XLogP2.74
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol?
The IUPAC name of 4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol (CID 82975278) is 4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol.
What is the SMILES notation for 4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol?
The canonical SMILES for 4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol is CC(c1cc(Cl)ccc1O)N1CCCN(C)CC1.
What is the InChIKey of 4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol?
The InChIKey is RGPZFRVPSDCHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-11(13-10-12(15)4-5-14(13)18)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3.
What are the key properties of 4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol?
4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol has a molecular weight of 268.79 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol is sourced from PubChem (CID 82975278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).