N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate

C17H30N2O5 — CID 19869425

IUPACN',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate
SMILESCCN(CC)CCNCCCc1ccccc1.O.O=C(O)C(=O)O
InChIInChI=1S/C15H26N2.C2H2O4.H2O/c1-3-17(4-2)14-13-16-12-8-11-15-9-6-5-7-10-15;3-1(4)2(5)6;/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3;(H,3,4)(H,5,6);1H2
InChIKeyBKOHZLKBIZHMOL-UHFFFAOYSA-N
MW342.44 g/mol
LogP0.88
Rot. Bonds9

About N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate

N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate (PubChem CID 19869425) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate.

Molecular Properties

Compound NameN',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate
PubChem CID19869425
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC NameN',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate
SMILESCCN(CC)CCNCCCc1ccccc1.O.O=C(O)C(=O)O
InChIInChI=1S/C15H26N2.C2H2O4.H2O/c1-3-17(4-2)14-13-16-12-8-11-15-9-6-5-7-10-15;3-1(4)2(5)6;/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3;(H,3,4)(H,5,6);1H2
InChIKeyBKOHZLKBIZHMOL-UHFFFAOYSA-N
XLogP0.88
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N',N'-diethyl-N-(2-phenylethyl)ethane-1,2-diamine
CID 12882439
N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine
CID 113406144
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
N'-benzyl-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62574688
N,N-diethyl-12-phenyldodecan-1-amine;hydrate
CID 173447962
N'-[2-(diethylamino)ethyl]-N-(2-phenylethyl)butanediamide
CID 51362720
N'-benzyl-N'-ethyl-N-pentylethane-1,2-diamine
CID 62574894
ethane;N-(3-phenylpropyl)-3-(3-phenylpropylamino)propanamide
CID 142168077
azane;N,N-diethyl-3-phenylpropan-1-amine;hydroiodide
CID 175520694
3-phenyl-N-propylpropan-1-amine;hydrochloride
CID 75357720
1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
CID 101049094
4-[2-(diethylamino)ethyl]-N-(3-phenylpropyl)aniline
CID 83963050

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate?
The IUPAC name of N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate (CID 19869425) is N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate.
What is the SMILES notation for N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate?
The canonical SMILES for N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate is CCN(CC)CCNCCCc1ccccc1.O.O=C(O)C(=O)O.
What is the InChIKey of N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate?
The InChIKey is BKOHZLKBIZHMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2.C2H2O4.H2O/c1-3-17(4-2)14-13-16-12-8-11-15-9-6-5-7-10-15;3-1(4)2(5)6;/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3;(H,3,4)(H,5,6);1H2.
What are the key properties of N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate?
N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate has a molecular weight of 342.44 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate is sourced from PubChem (CID 19869425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).