N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine

C15H21ClN2O3 — CID 106436954

IUPACN-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine
SMILESC/C(=C/Cl)COc1ccc([N+](=O)[O-])cc1CNC(C)(C)C
InChIInChI=1S/C15H21ClN2O3/c1-11(8-16)10-21-14-6-5-13(18(19)20)7-12(14)9-17-15(2,3)4/h5-8,17H,9-10H2,1-4H3/b11-8-
InChIKeyYZIRZTHVHADUAX-FLIBITNWSA-N
MW312.80 g/mol
LogP4.00
Rot. Bonds6

About N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine

N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine (PubChem CID 106436954) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine
PubChem CID106436954
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine
SMILESC/C(=C/Cl)COc1ccc([N+](=O)[O-])cc1CNC(C)(C)C
InChIInChI=1S/C15H21ClN2O3/c1-11(8-16)10-21-14-6-5-13(18(19)20)7-12(14)9-17-15(2,3)4/h5-8,17H,9-10H2,1-4H3/b11-8-
InChIKeyYZIRZTHVHADUAX-FLIBITNWSA-N
XLogP4.00
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrobenzenesulfonyl chloride
CID 106437227
N-[[2-(2-ethoxyethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056250
N-[(2-butoxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63055751
2-methyl-N-[(5-nitro-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 63055752
N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 55148367
2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805010
N-[(2-butan-2-yloxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63056082
N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 79166849
N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine
CID 79166850
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine
CID 114188720
N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 60887674
3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
CID 79620877

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine (CID 106436954) is N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine is C/C(=C/Cl)COc1ccc([N+](=O)[O-])cc1CNC(C)(C)C.
What is the InChIKey of N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is YZIRZTHVHADUAX-FLIBITNWSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-11(8-16)10-21-14-6-5-13(18(19)20)7-12(14)9-17-15(2,3)4/h5-8,17H,9-10H2,1-4H3/b11-8-.
What are the key properties of N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine?
N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 312.80 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 106436954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).