1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane

C21H27ClN2O2 — CID 145267771

IUPAC1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane
SMILESC.CN(C)Cc1ccc(Cl)cc1.O=[N+]([O-])c1ccc(C=C2CCC2)cc1
InChIInChI=1S/C11H11NO2.C9H12ClN.CH4/c13-12(14)11-6-4-10(5-7-11)8-9-2-1-3-9;1-11(2)7-8-3-5-9(10)6-4-8;/h4-8H,1-3H2;3-6H,7H2,1-2H3;1H4
InChIKeyWERIJUVECGNHRV-UHFFFAOYSA-N
MW374.91 g/mol
LogP6.20
Rot. Bonds4

About 1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane

1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane (PubChem CID 145267771) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane
PubChem CID145267771
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane
SMILESC.CN(C)Cc1ccc(Cl)cc1.O=[N+]([O-])c1ccc(C=C2CCC2)cc1
InChIInChI=1S/C11H11NO2.C9H12ClN.CH4/c13-12(14)11-6-4-10(5-7-11)8-9-2-1-3-9;1-11(2)7-8-3-5-9(10)6-4-8;/h4-8H,1-3H2;3-6H,7H2,1-2H3;1H4
InChIKeyWERIJUVECGNHRV-UHFFFAOYSA-N
XLogP6.20
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline
CID 145267817
1-chloro-4-nitrobenzene;ethane
CID 90737802
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 5270984
CID 70381437
CID 70381437
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271
1-(4-chlorophenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 26515521
N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane
CID 157285276
2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 59154713
N-[(4-chlorophenyl)methyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590755
3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3769604

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane?
The IUPAC name of 1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane (CID 145267771) is 1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane.
What is the SMILES notation for 1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane?
The canonical SMILES for 1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane is C.CN(C)Cc1ccc(Cl)cc1.O=[N+]([O-])c1ccc(C=C2CCC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane?
The InChIKey is WERIJUVECGNHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.C9H12ClN.CH4/c13-12(14)11-6-4-10(5-7-11)8-9-2-1-3-9;1-11(2)7-8-3-5-9(10)6-4-8;/h4-8H,1-3H2;3-6H,7H2,1-2H3;1H4.
What are the key properties of 1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane?
1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane has a molecular weight of 374.91 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane is sourced from PubChem (CID 145267771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).