N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene

C26H32N2O3 — CID 123491626

IUPACN-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene
SMILESC=O.O=[N+]([O-])CCc1ccccc1.c1ccc(CCCCNCc2ccccc2)cc1
InChIInChI=1S/C17H21N.C8H9NO2.CH2O/c1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17;10-9(11)7-6-8-4-2-1-3-5-8;1-2/h1-6,9-10,12-13,18H,7-8,11,14-15H2;1-5H,6-7H2;1H2
InChIKeyAHDXHKRFTIIQKO-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.12
Rot. Bonds10

About N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene

N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene (PubChem CID 123491626) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene.

Molecular Properties

Compound NameN-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene
PubChem CID123491626
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC NameN-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene
SMILESC=O.O=[N+]([O-])CCc1ccccc1.c1ccc(CCCCNCc2ccccc2)cc1
InChIInChI=1S/C17H21N.C8H9NO2.CH2O/c1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17;10-9(11)7-6-8-4-2-1-3-5-8;1-2/h1-6,9-10,12-13,18H,7-8,11,14-15H2;1-5H,6-7H2;1H2
InChIKeyAHDXHKRFTIIQKO-UHFFFAOYSA-N
XLogP5.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
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

potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride
CID 173189588
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
6-(benzylamino)hexyl-(4-phenylbutyl)oxidanium
CID 145375829
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N-benzylpropan-1-amine;nitromethane
CID 90801656
[3-[(4-phenylbutylamino)methyl]phenyl]methanol
CID 107230381
N-benzyl-13-[2-[3-(benzylamino)propyl]hydrazinyl]tridecan-1-amine
CID 57123635
4-(benzylamino)butane-1-selenol
CID 175343698
N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid
CID 17078916
N-ethyl-17-phenylheptadecan-1-amine
CID 139804977
N-benzyl-12-chlorododecan-1-amine
CID 175007443

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene?
The IUPAC name of N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene (CID 123491626) is N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene.
What is the SMILES notation for N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene?
The canonical SMILES for N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene is C=O.O=[N+]([O-])CCc1ccccc1.c1ccc(CCCCNCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene?
The InChIKey is AHDXHKRFTIIQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N.C8H9NO2.CH2O/c1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17;10-9(11)7-6-8-4-2-1-3-5-8;1-2/h1-6,9-10,12-13,18H,7-8,11,14-15H2;1-5H,6-7H2;1H2.
What are the key properties of N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene?
N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene has a molecular weight of 420.55 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene is sourced from PubChem (CID 123491626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).