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

Cresyl violet 670 perchlorate
CID 148425
Oxazine 170 perchlorate
CID 93338
(5Z)-N,N-diethyl-5-phenylimino-benzo[a]phenoxazin-9-amine
CID 5351537
(5Z)-N,N-diethyl-5-(p-tolylimino)benzo[a]phenoxazin-9-amine
CID 54583642
[9-(Diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate
CID 45489190
(5Z)-N,N-diethyl-5-(4-methoxyphenyl)imino-benzo[a]phenoxazin-9-amine
CID 53484168
(5Z)-N,N-diethyl-5-(3-methoxyphenyl)imino-benzo[a]phenoxazin-9-amine
CID 53484169
N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride
CID 54580677
N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride
CID 54583641
(5Z)-5-(2-chlorophenyl)imino-N,N-diethyl-benzo[a]phenoxazin-9-amine
CID 56661665
(5Z)-5-(3-chlorophenyl)imino-N,N-diethyl-benzo[a]phenoxazin-9-amine
CID 56672030
5-(3-chloropropylimino)-N-ethyl-10-methylbenzo[a]phenoxazin-9-amine;hydrochloride
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).