N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine

C13H19ClN2O2 — CID 103461195

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)CNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-4-13(2,3)9-15-8-10-5-6-11(14)7-12(10)16(17)18/h5-7,15H,4,8-9H2,1-3H3
InChIKeyCMDZMVYHVCDGQU-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.77
Rot. Bonds6

About N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine

N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine (PubChem CID 103461195) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
PubChem CID103461195
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)CNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-4-13(2,3)9-15-8-10-5-6-11(14)7-12(10)16(17)18/h5-7,15H,4,8-9H2,1-3H3
InChIKeyCMDZMVYHVCDGQU-UHFFFAOYSA-N
XLogP3.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.77
H-Bond Donors ≤ 51
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

5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 106147216
1-N-[(4-chloro-2-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62101769
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(2-bromo-4-chlorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460580
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol
CID 103460689
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 55036935
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine (CID 103461195) is N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine is CCC(C)(C)CNCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine?
The InChIKey is CMDZMVYHVCDGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-4-13(2,3)9-15-8-10-5-6-11(14)7-12(10)16(17)18/h5-7,15H,4,8-9H2,1-3H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine?
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine has a molecular weight of 270.76 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 103461195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).