N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid

C20H36N2O3 — CID 173299756

IUPACN,N-dimethyl-3-phenyldodecan-2-amine;nitric acid
SMILESCCCCCCCCCC(c1ccccc1)C(C)N(C)C.O=[N+]([O-])O
InChIInChI=1S/C20H35N.HNO3/c1-5-6-7-8-9-10-14-17-20(18(2)21(3)4)19-15-12-11-13-16-19;2-1(3)4/h11-13,15-16,18,20H,5-10,14,17H2,1-4H3;(H,2,3,4)
InChIKeySASFURLSXBLNPP-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.51
Rot. Bonds11

About N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid

N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid (PubChem CID 173299756) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid.

Molecular Properties

Compound NameN,N-dimethyl-3-phenyldodecan-2-amine;nitric acid
PubChem CID173299756
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC NameN,N-dimethyl-3-phenyldodecan-2-amine;nitric acid
SMILESCCCCCCCCCC(c1ccccc1)C(C)N(C)C.O=[N+]([O-])O
InChIInChI=1S/C20H35N.HNO3/c1-5-6-7-8-9-10-14-17-20(18(2)21(3)4)19-15-12-11-13-16-19;2-1(3)4/h11-13,15-16,18,20H,5-10,14,17H2,1-4H3;(H,2,3,4)
InChIKeySASFURLSXBLNPP-UHFFFAOYSA-N
XLogP5.51
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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CID 88687395
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CID 67220027
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CID 173025924
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
1,9-dinitroheptadecylbenzene
CID 91298274
N,N-dimethyl-1-phenylheptadecan-1-amine;hydrobromide
CID 173082134
N,N-dimethyl-1-phenylnonan-1-amine;hydrochloride
CID 173276058
1-phenylicosane-1-thiol;sulfuric acid
CID 88826200
3-hexadecyl-2-phenylnonadecan-1-amine
CID 175285044
(1R)-1-phenyloctan-1-ol
CID 12794259
(3-methyl-1-phenyldodecyl)benzene
CID 91396098

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid?
The IUPAC name of N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid (CID 173299756) is N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid.
What is the SMILES notation for N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid?
The canonical SMILES for N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid is CCCCCCCCCC(c1ccccc1)C(C)N(C)C.O=[N+]([O-])O.
What is the InChIKey of N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid?
The InChIKey is SASFURLSXBLNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N.HNO3/c1-5-6-7-8-9-10-14-17-20(18(2)21(3)4)19-15-12-11-13-16-19;2-1(3)4/h11-13,15-16,18,20H,5-10,14,17H2,1-4H3;(H,2,3,4).
What are the key properties of N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid?
N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid has a molecular weight of 352.52 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid is sourced from PubChem (CID 173299756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).