ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine

C13H22N4O — CID 145217447

IUPACethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine
SMILESNCC(N)CCOCc1ccccc1.[H]/N=C/C=N/[H]
InChIInChI=1S/C11H18N2O.C2H4N2/c12-8-11(13)6-7-14-9-10-4-2-1-3-5-10;3-1-2-4/h1-5,11H,6-9,12-13H2;1-4H/b;3-1+,4-2+
InChIKeyRBJDTPOIJUVGKR-BZGZIVBQSA-N
MW250.35 g/mol
LogP1.16
Rot. Bonds7

About ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine

ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine (PubChem CID 145217447) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine.

Molecular Properties

Compound Nameethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine
PubChem CID145217447
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Nameethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine
SMILESNCC(N)CCOCc1ccccc1.[H]/N=C/C=N/[H]
InChIInChI=1S/C11H18N2O.C2H4N2/c12-8-11(13)6-7-14-9-10-4-2-1-3-5-10;3-1-2-4/h1-5,11H,6-9,12-13H2;1-4H/b;3-1+,4-2+
InChIKeyRBJDTPOIJUVGKR-BZGZIVBQSA-N
XLogP1.16
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-4-phenylmethoxybutan-2-amine
CID 172858311
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
(2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid
CID 174455696
2-iodoethoxymethylbenzene
CID 10355314
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
(2S)-4-phenoxybutane-1,2-diamine
CID 131851229
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204
1-cyclopropyl-4-phenylmethoxybutan-1-amine
CID 130537024
ethane;2-phenylmethoxyethanamine
CID 142016503
[(3R)-3-fluoro-3-iodopropoxy]methylbenzene
CID 125475539
O-[(2S)-1,4-bis(phenylmethoxy)butan-2-yl]hydroxylamine
CID 14814233
2-hydroxy-4-phenylmethoxybutanal
CID 130035859

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine?
The IUPAC name of ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine (CID 145217447) is ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine.
What is the SMILES notation for ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine?
The canonical SMILES for ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine is NCC(N)CCOCc1ccccc1.[H]/N=C/C=N/[H].
What is the InChIKey of ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine?
The InChIKey is RBJDTPOIJUVGKR-BZGZIVBQSA-N. The full InChI is InChI=1S/C11H18N2O.C2H4N2/c12-8-11(13)6-7-14-9-10-4-2-1-3-5-10;3-1-2-4/h1-5,11H,6-9,12-13H2;1-4H/b;3-1+,4-2+.
What are the key properties of ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine?
ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine has a molecular weight of 250.35 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine is sourced from PubChem (CID 145217447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).