3-[(N-butylanilino)methyl]benzenecarboximidamide

C18H23N3 — CID 64585202

IUPAC3-[(N-butylanilino)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(CCCC)c2ccccc2)c1
InChIInChI=1S/C18H23N3/c1-2-3-12-21(17-10-5-4-6-11-17)14-15-8-7-9-16(13-15)18(19)20/h4-11,13H,2-3,12,14H2,1H3,(H3,19,20)
InChIKeyMRDGAIQQDBDUBN-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.78
Rot. Bonds7

About 3-[(N-butylanilino)methyl]benzenecarboximidamide

3-[(N-butylanilino)methyl]benzenecarboximidamide (PubChem CID 64585202) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[(N-butylanilino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(N-butylanilino)methyl]benzenecarboximidamide
PubChem CID64585202
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name3-[(N-butylanilino)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(CCCC)c2ccccc2)c1
InChIInChI=1S/C18H23N3/c1-2-3-12-21(17-10-5-4-6-11-17)14-15-8-7-9-16(13-15)18(19)20/h4-11,13H,2-3,12,14H2,1H3,(H3,19,20)
InChIKeyMRDGAIQQDBDUBN-UHFFFAOYSA-N
XLogP3.78
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
N-[[3-(aminomethyl)phenyl]methyl]-N-butylaniline
CID 64584405
3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 55002214
3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide
CID 59894348
3-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 62971177
3-[methyl(nonyl)amino]benzenecarboximidamide
CID 63525360
3-[(N-butylanilino)methyl]pyridine-2-carboximidamide
CID 64585399
N-[[4-(aminomethyl)phenyl]methyl]-N-butylaniline
CID 64584404
3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
3-[[methyl(pyridin-4-yl)amino]methyl]benzenecarboximidamide
CID 62968427
3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
CID 54999579
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
CID 82926171

Frequently Asked Questions

What is the IUPAC name of 3-[(N-butylanilino)methyl]benzenecarboximidamide?
The IUPAC name of 3-[(N-butylanilino)methyl]benzenecarboximidamide (CID 64585202) is 3-[(N-butylanilino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(N-butylanilino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-[(N-butylanilino)methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(CCCC)c2ccccc2)c1.
What is the InChIKey of 3-[(N-butylanilino)methyl]benzenecarboximidamide?
The InChIKey is MRDGAIQQDBDUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-2-3-12-21(17-10-5-4-6-11-17)14-15-8-7-9-16(13-15)18(19)20/h4-11,13H,2-3,12,14H2,1H3,(H3,19,20).
What are the key properties of 3-[(N-butylanilino)methyl]benzenecarboximidamide?
3-[(N-butylanilino)methyl]benzenecarboximidamide has a molecular weight of 281.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-butylanilino)methyl]benzenecarboximidamide is sourced from PubChem (CID 64585202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).