2-chloro-4-[(4-phenylbutylamino)methyl]phenol

C17H20ClNO — CID 142098932

IUPAC2-chloro-4-[(4-phenylbutylamino)methyl]phenol
SMILESOc1ccc(CNCCCCc2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClNO/c18-16-12-15(9-10-17(16)20)13-19-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,19-20H,4-5,8,11,13H2
InChIKeyKGDZYXQFEFEMIG-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.16
Rot. Bonds7

About 2-chloro-4-[(4-phenylbutylamino)methyl]phenol

2-chloro-4-[(4-phenylbutylamino)methyl]phenol (PubChem CID 142098932) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-chloro-4-[(4-phenylbutylamino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[(4-phenylbutylamino)methyl]phenol
PubChem CID142098932
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name2-chloro-4-[(4-phenylbutylamino)methyl]phenol
SMILESOc1ccc(CNCCCCc2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClNO/c18-16-12-15(9-10-17(16)20)13-19-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,19-20H,4-5,8,11,13H2
InChIKeyKGDZYXQFEFEMIG-UHFFFAOYSA-N
XLogP4.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[(4-phenylbutylamino)methyl]phenyl]methanol
CID 107230381
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)propyl]phenol
CID 57252301
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
2,4-dichloro-6-[(3-phenylpropylamino)methyl]phenol
CID 29286269
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
N-[(2,4-dichlorophenyl)methyl]-3-phenylpropan-1-amine
CID 30053289
2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol
CID 63010391
2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile
CID 130620315
6-(benzylamino)hexyl-(4-phenylbutyl)oxidanium
CID 145375829
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
N-(4-chlorobutyl)-4-phenylbutan-1-amine
CID 106844243

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-phenylbutylamino)methyl]phenol?
The IUPAC name of 2-chloro-4-[(4-phenylbutylamino)methyl]phenol (CID 142098932) is 2-chloro-4-[(4-phenylbutylamino)methyl]phenol.
What is the SMILES notation for 2-chloro-4-[(4-phenylbutylamino)methyl]phenol?
The canonical SMILES for 2-chloro-4-[(4-phenylbutylamino)methyl]phenol is Oc1ccc(CNCCCCc2ccccc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4-phenylbutylamino)methyl]phenol?
The InChIKey is KGDZYXQFEFEMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c18-16-12-15(9-10-17(16)20)13-19-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,19-20H,4-5,8,11,13H2.
What are the key properties of 2-chloro-4-[(4-phenylbutylamino)methyl]phenol?
2-chloro-4-[(4-phenylbutylamino)methyl]phenol has a molecular weight of 289.81 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-phenylbutylamino)methyl]phenol is sourced from PubChem (CID 142098932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).