3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide

C16H27N3 — CID 55002214

IUPAC3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(CCCCC)C(C)C)c1
InChIInChI=1S/C16H27N3/c1-4-5-6-10-19(13(2)3)12-14-8-7-9-15(11-14)16(17)18/h7-9,11,13H,4-6,10,12H2,1-3H3,(H3,17,18)
InChIKeyAHQXXQKJZZIKKB-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.37
Rot. Bonds8

About 3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide

3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 55002214) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID55002214
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(CCCCC)C(C)C)c1
InChIInChI=1S/C16H27N3/c1-4-5-6-10-19(13(2)3)12-14-8-7-9-15(11-14)16(17)18/h7-9,11,13H,4-6,10,12H2,1-3H3,(H3,17,18)
InChIKeyAHQXXQKJZZIKKB-UHFFFAOYSA-N
XLogP3.37
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.37
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

3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
3-[(N-butylanilino)methyl]benzenecarboximidamide
CID 64585202
3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
CID 54999579
3-[methyl(nonyl)amino]benzenecarboximidamide
CID 63525360
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
CID 82926171
3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802
N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 90144753
bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
CID 173037592
3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 114930355
3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 81294671
ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride
CID 70618744
[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate
CID 142098688

Frequently Asked Questions

What is the IUPAC name of 3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide (CID 55002214) is 3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(CCCCC)C(C)C)c1.
What is the InChIKey of 3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is AHQXXQKJZZIKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-4-5-6-10-19(13(2)3)12-14-8-7-9-15(11-14)16(17)18/h7-9,11,13H,4-6,10,12H2,1-3H3,(H3,17,18).
What are the key properties of 3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 261.41 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 55002214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).