N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine

C16H24N2O — CID 167163831

IUPACN-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine
SMILESC=C(NCCCC)C(=C)ONC(C)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-5-6-12-17-13(2)15(4)19-18-14(3)16-10-8-7-9-11-16/h7-11,14,17-18H,2,4-6,12H2,1,3H3
InChIKeyWNHJTZHRZDUPBB-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.69
Rot. Bonds9

About N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine

N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine (PubChem CID 167163831) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine.

Molecular Properties

Compound NameN-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine
PubChem CID167163831
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC NameN-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine
SMILESC=C(NCCCC)C(=C)ONC(C)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-5-6-12-17-13(2)15(4)19-18-14(3)16-10-8-7-9-11-16/h7-11,14,17-18H,2,4-6,12H2,1,3H3
InChIKeyWNHJTZHRZDUPBB-UHFFFAOYSA-N
XLogP3.69
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine
CID 134433301
(1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one
CID 10427024
6-benzylidene-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56635333
N-[2-(1-phenylethylamino)oxyethyl]propan-2-amine
CID 56987642
1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-N-ethyl-2-phenylethanamine
CID 57144396
N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]propan-2-amine
CID 57187638
N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]propan-1-amine
CID 57212410
(6R)-1,6-dibenzyl-N-methoxy-3,6-dihydro-2H-pyridin-4-amine
CID 57261366
O-[1-(benzylamino)propan-2-yl]hydroxylamine
CID 57264222
N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine
CID 57280513
N-[2-(benzylamino)oxyethyl]propan-1-amine
CID 57312902
N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride
CID 67120385

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine?
The IUPAC name of N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine (CID 167163831) is N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine.
What is the SMILES notation for N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine?
The canonical SMILES for N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine is C=C(NCCCC)C(=C)ONC(C)c1ccccc1.
What is the InChIKey of N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine?
The InChIKey is WNHJTZHRZDUPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-5-6-12-17-13(2)15(4)19-18-14(3)16-10-8-7-9-11-16/h7-11,14,17-18H,2,4-6,12H2,1,3H3.
What are the key properties of N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine?
N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine has a molecular weight of 260.38 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(1-phenylethylamino)oxybuta-1,3-dien-2-amine is sourced from PubChem (CID 167163831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).