2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine

C17H30N4 — CID 111034457

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1ccccc1CN(C)C
InChIInChI=1S/C17H30N4/c1-4-5-6-9-12-19-17(18)20-13-15-10-7-8-11-16(15)14-21(2)3/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H3,18,19,20)
InChIKeyQJSSNISBZNXOJX-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.73
Rot. Bonds9

About 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine (PubChem CID 111034457) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine
PubChem CID111034457
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1ccccc1CN(C)C
InChIInChI=1S/C17H30N4/c1-4-5-6-9-12-19-17(18)20-13-15-10-7-8-11-16(15)14-21(2)3/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H3,18,19,20)
InChIKeyQJSSNISBZNXOJX-UHFFFAOYSA-N
XLogP2.73
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077305
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161689
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111799780
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111034513
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110913863
2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111045824
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034463
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111034472
1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239554
2-(furan-2-ylmethyl)-1-octylguanidine
CID 111022361
2-(furan-2-ylmethyl)-1-hexylguanidine
CID 110914351

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine (CID 111034457) is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine is CCCCCCN/C(N)=N/Cc1ccccc1CN(C)C.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine?
The InChIKey is QJSSNISBZNXOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-4-5-6-9-12-19-17(18)20-13-15-10-7-8-11-16(15)14-21(2)3/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H3,18,19,20).
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine?
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine has a molecular weight of 290.45 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine is sourced from PubChem (CID 111034457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).