3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide

C13H21N3 — CID 70078867

IUPAC3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](C)CC(C)C)c1
InChIInChI=1S/C13H21N3/c1-9(2)7-10(3)16-12-6-4-5-11(8-12)13(14)15/h4-6,8-10,16H,7H2,1-3H3,(H3,14,15)/t10-/m0/s1
InChIKeyXQMBGGHBCWMRDS-JTQLQIEISA-N
MW219.33 g/mol
LogP2.82
Rot. Bonds5

About 3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide

3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide (PubChem CID 70078867) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide
PubChem CID70078867
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](C)CC(C)C)c1
InChIInChI=1S/C13H21N3/c1-9(2)7-10(3)16-12-6-4-5-11(8-12)13(14)15/h4-6,8-10,16H,7H2,1-3H3,(H3,14,15)/t10-/m0/s1
InChIKeyXQMBGGHBCWMRDS-JTQLQIEISA-N
XLogP2.82
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.82
H-Bond Donors ≤ 53
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-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide
CID 70081161
3-(3-methylbutylamino)benzenecarboximidamide
CID 70080138
N,N-dimethyl-3-(4-methylpentan-2-ylamino)benzamide
CID 43725466
5-(4-methylpentan-2-ylamino)benzene-1,3-dicarboxamide
CID 43206249
(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
CID 151710941
3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
CID 54999579
3-chloro-N-(4-methylpentan-2-yl)aniline
CID 43111106
3-(4,5-dimethylhexan-2-yl)benzenecarboximidamide
CID 142243155
3-butan-2-ylbenzenecarboximidamide
CID 129164232
3-(2-methylanilino)benzenecarboximidamide
CID 173292322
N-(4-methylpentan-2-yl)-3-(tetrazol-1-yl)aniline
CID 43683982
methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
CID 178109446

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide?
The IUPAC name of 3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide (CID 70078867) is 3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide.
What is the SMILES notation for 3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide?
The canonical SMILES for 3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N[C@@H](C)CC(C)C)c1.
What is the InChIKey of 3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide?
The InChIKey is XQMBGGHBCWMRDS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3/c1-9(2)7-10(3)16-12-6-4-5-11(8-12)13(14)15/h4-6,8-10,16H,7H2,1-3H3,(H3,14,15)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide?
3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide has a molecular weight of 219.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 70078867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).