(4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile

C16H19N3O — CID 717008

IUPAC(4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2[C@@H]1C1CCCCC1
InChIInChI=1S/C16H19N3O/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(18)8-14(12)20-16(13)19/h6-8,10,15H,1-5,18-19H2/t15-/m0/s1
InChIKeyOJXRMPFEXKGUOL-HNNXBMFYSA-N
MW269.35 g/mol
LogP3.02
Rot. Bonds1

About (4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile

(4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile (PubChem CID 717008) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile
PubChem CID717008
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2[C@@H]1C1CCCCC1
InChIInChI=1S/C16H19N3O/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(18)8-14(12)20-16(13)19/h6-8,10,15H,1-5,18-19H2/t15-/m0/s1
InChIKeyOJXRMPFEXKGUOL-HNNXBMFYSA-N
XLogP3.02
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-4-cyclohexyl-7-hydroxy-4H-chromene-3-carbonitrile
CID 716992
2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2839508
(4S)-2,7-diamino-4-pyridin-4-yl-4H-chromene-3-carbonitrile
CID 749457
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile
CID 2838875
(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
CID 40841853
(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
CID 1243366
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
(4R)-2,7-diamino-4-(4-propoxyphenyl)-4H-chromene-3-carbonitrile
CID 40841877
(4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile
CID 40841906
(4R)-6-amino-4-cyclohexyl-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 716985
4-cycloheptyl-3-cyclooctylaniline
CID 170224279

Frequently Asked Questions

What is the IUPAC name of (4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile (CID 717008) is (4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1C1CCCCC1.
What is the InChIKey of (4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile?
The InChIKey is OJXRMPFEXKGUOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N3O/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(18)8-14(12)20-16(13)19/h6-8,10,15H,1-5,18-19H2/t15-/m0/s1.
What are the key properties of (4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile?
(4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile is sourced from PubChem (CID 717008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).