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

C13H19ClN2O — CID 118140549

IUPAC5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
SMILESCN1CCCN(Cc2ccc(Cl)cc2O)CC1
InChIInChI=1S/C13H19ClN2O/c1-15-5-2-6-16(8-7-15)10-11-3-4-12(14)9-13(11)17/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeySSENAYIPQQRKGC-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.18
Rot. Bonds2

About 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol

5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol (PubChem CID 118140549) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol.

Molecular Properties

Compound Name5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
PubChem CID118140549
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
SMILESCN1CCCN(Cc2ccc(Cl)cc2O)CC1
InChIInChI=1S/C13H19ClN2O/c1-15-5-2-6-16(8-7-15)10-11-3-4-12(14)9-13(11)17/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeySSENAYIPQQRKGC-UHFFFAOYSA-N
XLogP2.18
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.18
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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Related Compounds

5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 117219401
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
CID 118140383
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
CID 167886526
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71536047
2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol
CID 169123334
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane
CID 169122745
methanol;5-[(4-methyl-1,4-diazepan-1-yl)methyl]quinolin-8-ol
CID 142849611

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
The IUPAC name of 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol (CID 118140549) is 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol.
What is the SMILES notation for 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
The canonical SMILES for 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol is CN1CCCN(Cc2ccc(Cl)cc2O)CC1.
What is the InChIKey of 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
The InChIKey is SSENAYIPQQRKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-15-5-2-6-16(8-7-15)10-11-3-4-12(14)9-13(11)17/h3-4,9,17H,2,5-8,10H2,1H3.
What are the key properties of 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol has a molecular weight of 254.76 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol is sourced from PubChem (CID 118140549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).