8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine

C14H21ClN4O — CID 54342977

IUPAC8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine
SMILESCN1CCN(CC2CN(N)c3cccc(Cl)c3O2)CC1
InChIInChI=1S/C14H21ClN4O/c1-17-5-7-18(8-6-17)9-11-10-19(16)13-4-2-3-12(15)14(13)20-11/h2-4,11H,5-10,16H2,1H3
InChIKeyUAGXPPFZAIOWRY-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.03
Rot. Bonds2

About 8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine

8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine (PubChem CID 54342977) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine.

Molecular Properties

Compound Name8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine
PubChem CID54342977
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine
SMILESCN1CCN(CC2CN(N)c3cccc(Cl)c3O2)CC1
InChIInChI=1S/C14H21ClN4O/c1-17-5-7-18(8-6-17)9-11-10-19(16)13-4-2-3-12(15)14(13)20-11/h2-4,11H,5-10,16H2,1H3
InChIKeyUAGXPPFZAIOWRY-UHFFFAOYSA-N
XLogP1.03
TPSA44.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-amine
CID 54487433
2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide
CID 136529833
7-chloro-3-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 82624967
4-chloro-1-methyl-3-(piperazin-1-ylmethyl)-2,3-dihydroindole
CID 117199940
2,6-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889033
2-[4-[(4-methylmorpholin-2-yl)methyl]piperazin-1-yl]aniline
CID 79174624
(5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 167726638
1-[(2-bromo-6-chlorophenyl)methyl]-4-methylpiperazine
CID 125115938
[(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 97351520
3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile
CID 97218010
(4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
CID 129164932
1-[(2-chlorophenyl)methyl]-3-methylimidazolidine
CID 129042674

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine?
The IUPAC name of 8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine (CID 54342977) is 8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine.
What is the SMILES notation for 8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine?
The canonical SMILES for 8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine is CN1CCN(CC2CN(N)c3cccc(Cl)c3O2)CC1.
What is the InChIKey of 8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine?
The InChIKey is UAGXPPFZAIOWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-17-5-7-18(8-6-17)9-11-10-19(16)13-4-2-3-12(15)14(13)20-11/h2-4,11H,5-10,16H2,1H3.
What are the key properties of 8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine?
8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine has a molecular weight of 296.80 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-amine is sourced from PubChem (CID 54342977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).