N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride

C13H21ClN2O3 — CID 19863387

IUPACN,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
SMILESCCN(CC)CCCOc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H20N2O3.ClH/c1-3-14(4-2)10-5-11-18-13-8-6-12(7-9-13)15(16)17;/h6-9H,3-5,10-11H2,1-2H3;1H
InChIKeyFFNOSTVOHRROCM-UHFFFAOYSA-N
MW288.77 g/mol
LogP3.13
Rot. Bonds8

About N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride

N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride (PubChem CID 19863387) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.77 g/mol. Its IUPAC name is N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
PubChem CID19863387
Molecular FormulaC13H21ClN2O3
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC NameN,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
SMILESCCN(CC)CCCOc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H20N2O3.ClH/c1-3-14(4-2)10-5-11-18-13-8-6-12(7-9-13)15(16)17;/h6-9H,3-5,10-11H2,1-2H3;1H
InChIKeyFFNOSTVOHRROCM-UHFFFAOYSA-N
XLogP3.13
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 53.13
H-Bond Donors ≤ 50
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,N-diethyl-10-[4-[(4-nitrophenyl)diazenyl]phenoxy]decan-1-amine
CID 101457870
N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine
CID 101077613
N,N-diethyl-2-[4-[[(4-nitrophenyl)diazenyl]methyl]phenoxy]ethanamine
CID 112758541
1-nitro-4-octadecoxybenzene
CID 4258205
N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659441
2-[3-(diethylamino)propoxy]-5-nitroaniline
CID 39222496
N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine
CID 22014733
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol
CID 111336162

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride?
The IUPAC name of N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride (CID 19863387) is N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride?
The canonical SMILES for N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride is CCN(CC)CCCOc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride?
The InChIKey is FFNOSTVOHRROCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3.ClH/c1-3-14(4-2)10-5-11-18-13-8-6-12(7-9-13)15(16)17;/h6-9H,3-5,10-11H2,1-2H3;1H.
What are the key properties of N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride?
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride has a molecular weight of 288.77 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 19863387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).