2-bromo-6-(N-butylanilino)benzenecarboximidamide

C17H20BrN3 — CID 114883833

IUPAC2-bromo-6-(N-butylanilino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N(CCCC)c1ccccc1
InChIInChI=1S/C17H20BrN3/c1-2-3-12-21(13-8-5-4-6-9-13)15-11-7-10-14(18)16(15)17(19)20/h4-11H,2-3,12H2,1H3,(H3,19,20)
InChIKeyMDCBDNNNNJOOQF-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.67
Rot. Bonds6

About 2-bromo-6-(N-butylanilino)benzenecarboximidamide

2-bromo-6-(N-butylanilino)benzenecarboximidamide (PubChem CID 114883833) has the molecular formula C17H20BrN3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-bromo-6-(N-butylanilino)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-(N-butylanilino)benzenecarboximidamide
PubChem CID114883833
Molecular FormulaC17H20BrN3
Molecular Weight346.27 g/mol
Exact Mass345.08
IUPAC Name2-bromo-6-(N-butylanilino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N(CCCC)c1ccccc1
InChIInChI=1S/C17H20BrN3/c1-2-3-12-21(13-8-5-4-6-9-13)15-11-7-10-14(18)16(15)17(19)20/h4-11H,2-3,12H2,1H3,(H3,19,20)
InChIKeyMDCBDNNNNJOOQF-UHFFFAOYSA-N
XLogP4.67
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.67
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

2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide
CID 114883608
2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 114883728
2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide
CID 114883755
6-(N-butylanilino)pyridine-3-carboximidamide
CID 64584617
2-bromo-6-octoxybenzenecarboximidamide
CID 114884017
1-[2-(N-butylanilino)-6-fluorophenyl]ethanone
CID 64584809
N-butyl-N-phenylaniline;hydrobromide
CID 70419495
2-(N-butylanilino)benzoic acid
CID 64586364
4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine
CID 65342200
2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 114884059
(1S)-1-[2-(N-butylanilino)phenyl]propan-1-ol
CID 103960207
2-bromo-6-ethylsulfanylbenzenecarboximidamide
CID 114884380

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(N-butylanilino)benzenecarboximidamide?
The IUPAC name of 2-bromo-6-(N-butylanilino)benzenecarboximidamide (CID 114883833) is 2-bromo-6-(N-butylanilino)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-(N-butylanilino)benzenecarboximidamide?
The canonical SMILES for 2-bromo-6-(N-butylanilino)benzenecarboximidamide is [H]/N=C(\N)c1c(Br)cccc1N(CCCC)c1ccccc1.
What is the InChIKey of 2-bromo-6-(N-butylanilino)benzenecarboximidamide?
The InChIKey is MDCBDNNNNJOOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3/c1-2-3-12-21(13-8-5-4-6-9-13)15-11-7-10-14(18)16(15)17(19)20/h4-11H,2-3,12H2,1H3,(H3,19,20).
What are the key properties of 2-bromo-6-(N-butylanilino)benzenecarboximidamide?
2-bromo-6-(N-butylanilino)benzenecarboximidamide has a molecular weight of 346.27 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(N-butylanilino)benzenecarboximidamide is sourced from PubChem (CID 114883833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).