N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol

C19H24N4O7 — CID 71389972

IUPACN,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol
SMILESCN(C)CCCCCc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N.C6H3N3O7/c1-14(2)12-8-4-7-11-13-9-5-3-6-10-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3;1-2,10H
InChIKeyYHQIZCMYRSENMM-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.08
Rot. Bonds9

About N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol

N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol (PubChem CID 71389972) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol.

Molecular Properties

Compound NameN,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol
PubChem CID71389972
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC NameN,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol
SMILESCN(C)CCCCCc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N.C6H3N3O7/c1-14(2)12-8-4-7-11-13-9-5-3-6-10-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3;1-2,10H
InChIKeyYHQIZCMYRSENMM-UHFFFAOYSA-N
XLogP4.08
TPSA152.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
CID 44888021
N,N-dimethyl-3-phenylpropan-1-amine;nitric acid
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N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
benzyl(diethyl)sulfanium;2,4,6-trinitrophenol
CID 154879280
1,3,5-trinitro-2-(4-phenylbutoxy)benzene
CID 175210852
N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide
CID 139793470
N-ethylaniline;2,4,6-trinitrophenol
CID 121004377
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol?
The IUPAC name of N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol (CID 71389972) is N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol.
What is the SMILES notation for N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol?
The canonical SMILES for N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol is CN(C)CCCCCc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol?
The InChIKey is YHQIZCMYRSENMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C6H3N3O7/c1-14(2)12-8-4-7-11-13-9-5-3-6-10-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3;1-2,10H.
What are the key properties of N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol?
N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol has a molecular weight of 420.42 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol is sourced from PubChem (CID 71389972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).