3-chloro-2-[(4-pentylanilino)methyl]phenol

C18H22ClNO — CID 114317906

IUPAC3-chloro-2-[(4-pentylanilino)methyl]phenol
SMILESCCCCCc1ccc(NCc2c(O)cccc2Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-2-3-4-6-14-9-11-15(12-10-14)20-13-16-17(19)7-5-8-18(16)21/h5,7-12,20-21H,2-4,6,13H2,1H3
InChIKeyZHFUZAFOOBULCB-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.39
Rot. Bonds7

About 3-chloro-2-[(4-pentylanilino)methyl]phenol

3-chloro-2-[(4-pentylanilino)methyl]phenol (PubChem CID 114317906) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 3-chloro-2-[(4-pentylanilino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(4-pentylanilino)methyl]phenol
PubChem CID114317906
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name3-chloro-2-[(4-pentylanilino)methyl]phenol
SMILESCCCCCc1ccc(NCc2c(O)cccc2Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-2-3-4-6-14-9-11-15(12-10-14)20-13-16-17(19)7-5-8-18(16)21/h5,7-12,20-21H,2-4,6,13H2,1H3
InChIKeyZHFUZAFOOBULCB-UHFFFAOYSA-N
XLogP5.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-chloro-2-[(4-hydroxy-3-methylanilino)methyl]phenol
CID 113276536
N-ethyl-4-nonylaniline
CID 154108619
4-[(4-butylanilino)methyl]-2,6-dimethylphenol
CID 28932398
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3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol
CID 114318031
2-pentylbenzene-1,3-diol
CID 15007741
3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol
CID 107588343
4-pentyl-N-(1H-pyrrol-2-ylmethyl)aniline
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-pentylanilino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(4-pentylanilino)methyl]phenol (CID 114317906) is 3-chloro-2-[(4-pentylanilino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(4-pentylanilino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(4-pentylanilino)methyl]phenol is CCCCCc1ccc(NCc2c(O)cccc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[(4-pentylanilino)methyl]phenol?
The InChIKey is ZHFUZAFOOBULCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-2-3-4-6-14-9-11-15(12-10-14)20-13-16-17(19)7-5-8-18(16)21/h5,7-12,20-21H,2-4,6,13H2,1H3.
What are the key properties of 3-chloro-2-[(4-pentylanilino)methyl]phenol?
3-chloro-2-[(4-pentylanilino)methyl]phenol has a molecular weight of 303.83 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-pentylanilino)methyl]phenol is sourced from PubChem (CID 114317906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).