3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide

C13H21N3 — CID 70081161

IUPAC3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](C)CCCC)c1
InChIInChI=1S/C13H21N3/c1-3-4-6-10(2)16-12-8-5-7-11(9-12)13(14)15/h5,7-10,16H,3-4,6H2,1-2H3,(H3,14,15)/t10-/m0/s1
InChIKeyZVUAQPSSEJILSA-JTQLQIEISA-N
MW219.33 g/mol
LogP2.96
Rot. Bonds6

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

3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide (PubChem CID 70081161) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide
PubChem CID70081161
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](C)CCCC)c1
InChIInChI=1S/C13H21N3/c1-3-4-6-10(2)16-12-8-5-7-11(9-12)13(14)15/h5,7-10,16H,3-4,6H2,1-2H3,(H3,14,15)/t10-/m0/s1
InChIKeyZVUAQPSSEJILSA-JTQLQIEISA-N
XLogP2.96
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.96
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)-4-methylpentan-2-yl]amino]benzenecarboximidamide
CID 70078867
3-(3-methylbutylamino)benzenecarboximidamide
CID 70080138
N-hexan-2-yl-3-propan-2-ylaniline
CID 43768976
(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
CID 151710941
3-(heptan-2-ylamino)phenol
CID 43207062
4-(hexan-2-ylamino)benzamide
CID 43760421
3-(octan-2-ylamino)-N-propylbenzamide
CID 43676007
5-(heptan-2-ylamino)benzene-1,3-dicarboxamide
CID 43206266
3-(octan-2-ylamino)phenol
CID 43130083
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
3-ethynyl-N-hexan-2-ylaniline
CID 43755495
3-butan-2-ylbenzenecarboximidamide
CID 129164232

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide?
The IUPAC name of 3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide (CID 70081161) is 3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide.
What is the SMILES notation for 3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide?
The canonical SMILES for 3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N[C@@H](C)CCCC)c1.
What is the InChIKey of 3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide?
The InChIKey is ZVUAQPSSEJILSA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3/c1-3-4-6-10(2)16-12-8-5-7-11(9-12)13(14)15/h5,7-10,16H,3-4,6H2,1-2H3,(H3,14,15)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide?
3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide has a molecular weight of 219.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 70081161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).