N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine

C14H21Cl2N3O2 — CID 106891844

IUPACN'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H21Cl2N3O2/c1-4-5-18(9-14(2,3)8-17)13-11(15)6-10(19(20)21)7-12(13)16/h6-7H,4-5,8-9,17H2,1-3H3
InChIKeyDMEFTXYZKLKORI-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.10
Rot. Bonds7

About N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine

N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine (PubChem CID 106891844) has the molecular formula C14H21Cl2N3O2 and a molecular weight of 334.25 g/mol. Its IUPAC name is N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
PubChem CID106891844
Molecular FormulaC14H21Cl2N3O2
Molecular Weight334.25 g/mol
Exact Mass333.10
IUPAC NameN'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H21Cl2N3O2/c1-4-5-18(9-14(2,3)8-17)13-11(15)6-10(19(20)21)7-12(13)16/h6-7H,4-5,8-9,17H2,1-3H3
InChIKeyDMEFTXYZKLKORI-UHFFFAOYSA-N
XLogP4.10
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79665675
2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
CID 79662040
N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79661125
N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide
CID 79645775
2,2-dimethyl-N'-(4-methyl-3-nitro-2-pyridinyl)-N'-propylpropane-1,3-diamine
CID 79662279
6-N-(3-amino-2,2-dimethylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 79816318
N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79665850
2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine
CID 79665482
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine
CID 79661768
N'-ethyl-2,2-dimethyl-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79662020
3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
CID 107190281

Frequently Asked Questions

What is the IUPAC name of N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The IUPAC name of N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine (CID 106891844) is N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The canonical SMILES for N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine is CCCN(CC(C)(C)CN)c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The InChIKey is DMEFTXYZKLKORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3O2/c1-4-5-18(9-14(2,3)8-17)13-11(15)6-10(19(20)21)7-12(13)16/h6-7H,4-5,8-9,17H2,1-3H3.
What are the key properties of N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine has a molecular weight of 334.25 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 106891844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).