2-(aminomethyl)-4-heptan-3-ylphenol

C14H23NO — CID 174826820

IUPAC2-(aminomethyl)-4-heptan-3-ylphenol
SMILESCCCCC(CC)c1ccc(O)c(CN)c1
InChIInChI=1S/C14H23NO/c1-3-5-6-11(4-2)12-7-8-14(16)13(9-12)10-15/h7-9,11,16H,3-6,10,15H2,1-2H3
InChIKeyWRPFSNQNVAVSPW-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.53
Rot. Bonds6

About 2-(aminomethyl)-4-heptan-3-ylphenol

2-(aminomethyl)-4-heptan-3-ylphenol (PubChem CID 174826820) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 2-(aminomethyl)-4-heptan-3-ylphenol.

Molecular Properties

Compound Name2-(aminomethyl)-4-heptan-3-ylphenol
PubChem CID174826820
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name2-(aminomethyl)-4-heptan-3-ylphenol
SMILESCCCCC(CC)c1ccc(O)c(CN)c1
InChIInChI=1S/C14H23NO/c1-3-5-6-11(4-2)12-7-8-14(16)13(9-12)10-15/h7-9,11,16H,3-6,10,15H2,1-2H3
InChIKeyWRPFSNQNVAVSPW-UHFFFAOYSA-N
XLogP3.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-4-butan-2-ylphenol;hydrochloride
CID 21430763
4-heptan-3-yl-2,6-bis(hydroxymethyl)phenol
CID 70931644
1,2-dichloro-4-heptan-3-ylbenzene
CID 175611327
2-(aminomethyl)-4-propylphenol
CID 12652118
5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614
4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol
CID 174807108
4-(6-amino-5-hydroxyhexan-3-yl)-2-(hydroxymethyl)phenol
CID 83920884
1-heptan-3-yl-4-propan-2-ylbenzene
CID 58413560
4-dodecan-3-ylphenol
CID 12820022
3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol
CID 141260407
4-[(1S)-1-aminopentyl]-2-methylphenol
CID 171145513
4-[1-(4-hydroxy-3-propylphenyl)tetradecyl]-2-propylphenol
CID 172551030

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-heptan-3-ylphenol?
The IUPAC name of 2-(aminomethyl)-4-heptan-3-ylphenol (CID 174826820) is 2-(aminomethyl)-4-heptan-3-ylphenol.
What is the SMILES notation for 2-(aminomethyl)-4-heptan-3-ylphenol?
The canonical SMILES for 2-(aminomethyl)-4-heptan-3-ylphenol is CCCCC(CC)c1ccc(O)c(CN)c1.
What is the InChIKey of 2-(aminomethyl)-4-heptan-3-ylphenol?
The InChIKey is WRPFSNQNVAVSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-3-5-6-11(4-2)12-7-8-14(16)13(9-12)10-15/h7-9,11,16H,3-6,10,15H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4-heptan-3-ylphenol?
2-(aminomethyl)-4-heptan-3-ylphenol has a molecular weight of 221.34 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-heptan-3-ylphenol is sourced from PubChem (CID 174826820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).