N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine

C12H17ClN2O2 — CID 78998749

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)CNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)8-14-7-9-6-10(13)4-5-11(9)15(16)17/h4-6,14H,7-8H2,1-3H3
InChIKeyBTVLEKQIGJUQAP-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.38
Rot. Bonds4

About N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine

N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine (PubChem CID 78998749) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
PubChem CID78998749
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)CNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)8-14-7-9-6-10(13)4-5-11(9)15(16)17/h4-6,14H,7-8H2,1-3H3
InChIKeyBTVLEKQIGJUQAP-UHFFFAOYSA-N
XLogP3.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.38
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

N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78998840
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527984
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
1-N-[(4-chloro-2-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62101769
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79039573

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine (CID 78998749) is N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine is CC(C)(C)CNCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine?
The InChIKey is BTVLEKQIGJUQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-12(2,3)8-14-7-9-6-10(13)4-5-11(9)15(16)17/h4-6,14H,7-8H2,1-3H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine has a molecular weight of 256.73 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 78998749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).