3-amino-2-[(pentylamino)methyl]phenol

C12H20N2O — CID 69382223

IUPAC3-amino-2-[(pentylamino)methyl]phenol
SMILESCCCCCNCc1c(N)cccc1O
InChIInChI=1S/C12H20N2O/c1-2-3-4-8-14-9-10-11(13)6-5-7-12(10)15/h5-7,14-15H,2-4,8-9,13H2,1H3
InChIKeyXKOVYORLTHJTBI-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.25
Rot. Bonds6

About 3-amino-2-[(pentylamino)methyl]phenol

3-amino-2-[(pentylamino)methyl]phenol (PubChem CID 69382223) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 3-amino-2-[(pentylamino)methyl]phenol.

Molecular Properties

Compound Name3-amino-2-[(pentylamino)methyl]phenol
PubChem CID69382223
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name3-amino-2-[(pentylamino)methyl]phenol
SMILESCCCCCNCc1c(N)cccc1O
InChIInChI=1S/C12H20N2O/c1-2-3-4-8-14-9-10-11(13)6-5-7-12(10)15/h5-7,14-15H,2-4,8-9,13H2,1H3
InChIKeyXKOVYORLTHJTBI-UHFFFAOYSA-N
XLogP2.25
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-decylphenol
CID 70595254
1-[(octylamino)methyl]naphthalen-2-ol
CID 44531481
3-methyl-2-(propylaminomethyl)phenol
CID 142457021
2-decylbenzene-1,3-diamine
CID 141061522
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
2-pentylbenzene-1,3-diol
CID 15007741
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
CID 14801566
4-[(nonadecylamino)methyl]phenol
CID 70039599
3-chloro-2-[(5-methylhexylamino)methyl]phenol
CID 79002895
2,4-dimethyl-3-[2-(pentylamino)ethyl]phenol
CID 152707169
N-(anthracen-9-ylmethyl)dodecan-1-amine
CID 101083896
N-benzyltridecan-1-amine;hydrochloride
CID 173249552

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(pentylamino)methyl]phenol?
The IUPAC name of 3-amino-2-[(pentylamino)methyl]phenol (CID 69382223) is 3-amino-2-[(pentylamino)methyl]phenol.
What is the SMILES notation for 3-amino-2-[(pentylamino)methyl]phenol?
The canonical SMILES for 3-amino-2-[(pentylamino)methyl]phenol is CCCCCNCc1c(N)cccc1O.
What is the InChIKey of 3-amino-2-[(pentylamino)methyl]phenol?
The InChIKey is XKOVYORLTHJTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-3-4-8-14-9-10-11(13)6-5-7-12(10)15/h5-7,14-15H,2-4,8-9,13H2,1H3.
What are the key properties of 3-amino-2-[(pentylamino)methyl]phenol?
3-amino-2-[(pentylamino)methyl]phenol has a molecular weight of 208.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(pentylamino)methyl]phenol is sourced from PubChem (CID 69382223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).