2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile

C13H18N4O2 — CID 80704522

IUPAC2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
SMILESCCCCC(CN)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H18N4O2/c1-2-3-4-11(9-15)16-13-6-5-12(17(18)19)7-10(13)8-14/h5-7,11,16H,2-4,9,15H2,1H3
InChIKeyJJCVSFDUYRVMTH-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.40
Rot. Bonds7

About 2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile

2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile (PubChem CID 80704522) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
PubChem CID80704522
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
SMILESCCCCC(CN)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H18N4O2/c1-2-3-4-11(9-15)16-13-6-5-12(17(18)19)7-10(13)8-14/h5-7,11,16H,2-4,9,15H2,1H3
InChIKeyJJCVSFDUYRVMTH-UHFFFAOYSA-N
XLogP2.40
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
CID 80704672
2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
CID 114894145
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
CID 107144173
2-chloro-N-heptan-3-yl-4-nitroaniline
CID 63944330
2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile
CID 80703850
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 95775364
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704594
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile
CID 106738095

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile?
The IUPAC name of 2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile (CID 80704522) is 2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile is CCCCC(CN)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile?
The InChIKey is JJCVSFDUYRVMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-2-3-4-11(9-15)16-13-6-5-12(17(18)19)7-10(13)8-14/h5-7,11,16H,2-4,9,15H2,1H3.
What are the key properties of 2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile?
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile is sourced from PubChem (CID 80704522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).