N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

C18H21N3O3 — CID 97088911

IUPACN,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N1CCOc2cc(N(C)C)ccc21
InChIInChI=1S/C18H21N3O3/c1-13(14-5-4-6-16(11-14)21(22)23)20-9-10-24-18-12-15(19(2)3)7-8-17(18)20/h4-8,11-13H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyHBKNIKQOHCQNER-ZDUSSCGKSA-N
MW327.38 g/mol
LogP3.62
Rot. Bonds4

About N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 97088911) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID97088911
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N1CCOc2cc(N(C)C)ccc21
InChIInChI=1S/C18H21N3O3/c1-13(14-5-4-6-16(11-14)21(22)23)20-9-10-24-18-12-15(19(2)3)7-8-17(18)20/h4-8,11-13H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyHBKNIKQOHCQNER-ZDUSSCGKSA-N
XLogP3.62
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
1-[4-[1-(3-nitrophenyl)ethyl]morpholin-2-yl]ethanamine
CID 81491606
N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119923683
propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 67264272
2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol
CID 109415918
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine
CID 59199731
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 100522840

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (CID 97088911) is N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is C[C@@H](c1cccc([N+](=O)[O-])c1)N1CCOc2cc(N(C)C)ccc21.
What is the InChIKey of N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is HBKNIKQOHCQNER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13(14-5-4-6-16(11-14)21(22)23)20-9-10-24-18-12-15(19(2)3)7-8-17(18)20/h4-8,11-13H,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 327.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 97088911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).