3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol

C22H22ClN3O2 — CID 102189686

IUPAC3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol
SMILESOCCC/N=c1\cc2oc3cc(NCCCCl)ccc3nc-2c2ccccc12
InChIInChI=1S/C22H22ClN3O2/c23-9-3-10-24-15-7-8-18-20(13-15)28-21-14-19(25-11-4-12-27)16-5-1-2-6-17(16)22(21)26-18/h1-2,5-8,13-14,24,27H,3-4,9-12H2/b25-19+
InChIKeyBJHKZDDIEWJXFS-NCELDCMTSA-N
MW395.89 g/mol
LogP4.41
Rot. Bonds7

About 3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol

3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol (PubChem CID 102189686) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol
PubChem CID102189686
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol
SMILESOCCC/N=c1\cc2oc3cc(NCCCCl)ccc3nc-2c2ccccc12
InChIInChI=1S/C22H22ClN3O2/c23-9-3-10-24-15-7-8-18-20(13-15)28-21-14-19(25-11-4-12-27)16-5-1-2-6-17(16)22(21)26-18/h1-2,5-8,13-14,24,27H,3-4,9-12H2/b25-19+
InChIKeyBJHKZDDIEWJXFS-NCELDCMTSA-N
XLogP4.41
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 148425
CID 148425
CID 93338
CID 93338
CID 5351537
CID 5351537
CID 54583642
CID 54583642
CID 45489190
CID 45489190
CID 53484168
CID 53484168
CID 53484169
CID 53484169
CID 54580677
CID 54580677
CID 54583641
CID 54583641
CID 56661665
CID 56661665
CID 56672030
CID 56672030
CID 49797414
CID 49797414

Frequently Asked Questions

What is the IUPAC name of 3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol?
The IUPAC name of 3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol (CID 102189686) is 3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol.
What is the SMILES notation for 3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol?
The canonical SMILES for 3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol is OCCC/N=c1\cc2oc3cc(NCCCCl)ccc3nc-2c2ccccc12.
What is the InChIKey of 3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol?
The InChIKey is BJHKZDDIEWJXFS-NCELDCMTSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c23-9-3-10-24-15-7-8-18-20(13-15)28-21-14-19(25-11-4-12-27)16-5-1-2-6-17(16)22(21)26-18/h1-2,5-8,13-14,24,27H,3-4,9-12H2/b25-19+.
What are the key properties of 3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol?
3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol has a molecular weight of 395.89 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-(3-chloropropylamino)benzo[a]phenoxazin-5-ylidene]amino]propan-1-ol is sourced from PubChem (CID 102189686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).