2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine

C15H25N3O2 — CID 43297383

IUPAC2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine
SMILESCC(NCC(C(C)C)N(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H25N3O2/c1-11(2)15(17(4)5)10-16-12(3)13-6-8-14(9-7-13)18(19)20/h6-9,11-12,15-16H,10H2,1-5H3
InChIKeyUJOSMQCQCIXOHB-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.83
Rot. Bonds7

About 2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine

2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine (PubChem CID 43297383) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine
PubChem CID43297383
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine
SMILESCC(NCC(C(C)C)N(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H25N3O2/c1-11(2)15(17(4)5)10-16-12(3)13-6-8-14(9-7-13)18(19)20/h6-9,11-12,15-16H,10H2,1-5H3
InChIKeyUJOSMQCQCIXOHB-UHFFFAOYSA-N
XLogP2.83
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)ethyl]butane-1,2-diamine
CID 43205589
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
N'-methyl-N-[1-(4-nitrophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635051
(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol
CID 129378741
2-hydroxy-3-[1-(4-nitrophenyl)ethylamino]propanamide
CID 114153568
3-ethyl-1-[1-(4-nitrophenyl)ethylamino]pentan-2-ol
CID 103783080
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine
CID 43246265
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
3-[[1-(4-nitrophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 103271362
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine?
The IUPAC name of 2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine (CID 43297383) is 2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine.
What is the SMILES notation for 2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine?
The canonical SMILES for 2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine is CC(NCC(C(C)C)N(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine?
The InChIKey is UJOSMQCQCIXOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)15(17(4)5)10-16-12(3)13-6-8-14(9-7-13)18(19)20/h6-9,11-12,15-16H,10H2,1-5H3.
What are the key properties of 2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine?
2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine has a molecular weight of 279.38 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine is sourced from PubChem (CID 43297383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).