N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

C14H22ClN3O2 — CID 62085327

IUPACN-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H22ClN3O2/c1-11(2)17(3)10-5-4-9-16-14-12(15)7-6-8-13(14)18(19)20/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyBVJYPXNMOSAZKB-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.78
Rot. Bonds8

About N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 62085327) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
PubChem CID62085327
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC NameN-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H22ClN3O2/c1-11(2)17(3)10-5-4-9-16-14-12(15)7-6-8-13(14)18(19)20/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyBVJYPXNMOSAZKB-UHFFFAOYSA-N
XLogP3.78
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
2-chloro-6-nitro-N-octylaniline
CID 115569026
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
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2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
N-[2-(2-chloro-6-nitroanilino)ethyl]methanesulfonamide
CID 62085852
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751
1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
CID 80796438
1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 55032974

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (CID 62085327) is N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is CC(C)N(C)CCCCNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is BVJYPXNMOSAZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-11(2)17(3)10-5-4-9-16-14-12(15)7-6-8-13(14)18(19)20/h6-8,11,16H,4-5,9-10H2,1-3H3.
What are the key properties of N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 299.80 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 62085327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).