N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline

C23H30N2 — CID 162802128

IUPACN-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline
SMILESC=C(C)CCC[C@H](C)CCN(N=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N2/c1-20(2)11-10-12-21(3)17-18-25(23-15-8-5-9-16-23)24-19-22-13-6-4-7-14-22/h4-9,13-16,19,21H,1,10-12,17-18H2,2-3H3/t21-/m0/s1
InChIKeyGJDPFZURUFCRKQ-NRFANRHFSA-N
MW334.51 g/mol
LogP6.30
Rot. Bonds10

About N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline

N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline (PubChem CID 162802128) has the molecular formula C23H30N2 and a molecular weight of 334.51 g/mol. Its IUPAC name is N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline.

Molecular Properties

Compound NameN-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline
PubChem CID162802128
Molecular FormulaC23H30N2
Molecular Weight334.51 g/mol
Exact Mass334.24
IUPAC NameN-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline
SMILESC=C(C)CCC[C@H](C)CCN(N=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N2/c1-20(2)11-10-12-21(3)17-18-25(23-15-8-5-9-16-23)24-19-22-13-6-4-7-14-22/h4-9,13-16,19,21H,1,10-12,17-18H2,2-3H3/t21-/m0/s1
InChIKeyGJDPFZURUFCRKQ-NRFANRHFSA-N
XLogP6.30
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1E,5R)-5,9-dimethyldeca-1,9-dienyl]benzene
CID 95240086
1-(3,7-dimethyloct-7-enyl)-1-phenylhydrazine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 2750408
1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine
CID 135312707
7-bromo-2,6-dimethylhept-1-ene
CID 114477377
N-(benzylideneamino)-N-(cyclopenta-2,4-dien-1-ylmethyl)aniline
CID 174473329
(1-bromo-6-methylhept-6-enyl)benzene
CID 114477375
N-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]aniline
CID 6268194
12-methyltridec-12-enyl(triphenyl)phosphanium
CID 172616044
N-(3-methylheptyl)-N-propylaniline
CID 67790396
2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide
CID 122538174
7-iodo-2,6-dimethylhept-1-ene
CID 138692615
1-(benzylideneamino)ethanol
CID 66697160

Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline?
The IUPAC name of N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline (CID 162802128) is N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline.
What is the SMILES notation for N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline?
The canonical SMILES for N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline is C=C(C)CCC[C@H](C)CCN(N=Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline?
The InChIKey is GJDPFZURUFCRKQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2/c1-20(2)11-10-12-21(3)17-18-25(23-15-8-5-9-16-23)24-19-22-13-6-4-7-14-22/h4-9,13-16,19,21H,1,10-12,17-18H2,2-3H3/t21-/m0/s1.
What are the key properties of N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline?
N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline has a molecular weight of 334.51 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline is sourced from PubChem (CID 162802128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).