2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol

C14H21ClN2O — CID 61049034

IUPAC2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol
SMILESCC(CO)(c1ccc(Cl)cc1)N1CCCNCC1
InChIInChI=1S/C14H21ClN2O/c1-14(11-18,12-3-5-13(15)6-4-12)17-9-2-7-16-8-10-17/h3-6,16,18H,2,7-11H2,1H3
InChIKeyDFXKQEAXZRDQAG-UHFFFAOYSA-N
MW268.79 g/mol
LogP1.84
Rot. Bonds3

About 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol

2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol (PubChem CID 61049034) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol
PubChem CID61049034
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol
SMILESCC(CO)(c1ccc(Cl)cc1)N1CCCNCC1
InChIInChI=1S/C14H21ClN2O/c1-14(11-18,12-3-5-13(15)6-4-12)17-9-2-7-16-8-10-17/h3-6,16,18H,2,7-11H2,1H3
InChIKeyDFXKQEAXZRDQAG-UHFFFAOYSA-N
XLogP1.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 61048628
2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol
CID 61048838
2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol
CID 61047834
2-piperazin-1-yl-2-pyridin-3-ylpropan-1-ol
CID 61053881
2-(1,4-diazepan-1-yl)-2-(3-methylpyrazin-2-yl)propan-1-ol
CID 114080466
2-(2,3-dichlorophenyl)-2-piperazin-1-ylpropan-1-ol
CID 114079755
2-(2,5-dimethylphenyl)-2-piperazin-1-ylpropan-1-ol
CID 61055498
2-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 61054698
2-[4-(4-bromophenoxy)phenyl]-2-piperidin-1-ylpropan-1-ol
CID 90861871
1-tert-butyl-1,4-diazepane;1-tert-butylpiperazine
CID 158347014
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
2-(2-chlorophenyl)-2-piperidin-1-ylpropan-1-ol
CID 54776185

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol?
The IUPAC name of 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol (CID 61049034) is 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol?
The canonical SMILES for 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol is CC(CO)(c1ccc(Cl)cc1)N1CCCNCC1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol?
The InChIKey is DFXKQEAXZRDQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-14(11-18,12-3-5-13(15)6-4-12)17-9-2-7-16-8-10-17/h3-6,16,18H,2,7-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol?
2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol has a molecular weight of 268.79 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol is sourced from PubChem (CID 61049034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).