N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline

C18H21N3 — CID 43079589

IUPACN-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline
SMILES[H]/N=C1/c2ccccc2CN1CCCN(C)c1ccccc1
InChIInChI=1S/C18H21N3/c1-20(16-9-3-2-4-10-16)12-7-13-21-14-15-8-5-6-11-17(15)18(21)19/h2-6,8-11,19H,7,12-14H2,1H3/b19-18-
InChIKeyWPKOWZRZTPGTJR-HNENSFHCSA-N
MW279.39 g/mol
LogP3.35
Rot. Bonds5

About N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline

N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline (PubChem CID 43079589) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline.

Molecular Properties

Compound NameN-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline
PubChem CID43079589
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC NameN-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline
SMILES[H]/N=C1/c2ccccc2CN1CCCN(C)c1ccccc1
InChIInChI=1S/C18H21N3/c1-20(16-9-3-2-4-10-16)12-7-13-21-14-15-8-5-6-11-17(15)18(21)19/h2-6,8-11,19H,7,12-14H2,1H3/b19-18-
InChIKeyWPKOWZRZTPGTJR-HNENSFHCSA-N
XLogP3.35
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3H-isoindol-1-imine;hydrobromide
CID 118268275
2-octadecyl-3H-isoindol-1-imine
CID 118268270
2-(3-methoxypropyl)-3H-isoindol-1-imine
CID 2978825
3-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylpropan-1-amine
CID 106033698
2-(cyclopentylmethyl)-3H-isoindol-1-imine
CID 43371148
N-methyl-N-(3-pyrrol-1-ylpropyl)aniline
CID 43510642
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine
CID 62118103
2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine
CID 106402512
4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine
CID 63291315
3-imino-1H-isoindol-2-amine
CID 13380975
2-butyl-6-fluoro-3H-isoindol-1-imine
CID 63291865
2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-imine
CID 43200228

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline?
The IUPAC name of N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline (CID 43079589) is N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline.
What is the SMILES notation for N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline?
The canonical SMILES for N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline is [H]/N=C1/c2ccccc2CN1CCCN(C)c1ccccc1.
What is the InChIKey of N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline?
The InChIKey is WPKOWZRZTPGTJR-HNENSFHCSA-N. The full InChI is InChI=1S/C18H21N3/c1-20(16-9-3-2-4-10-16)12-7-13-21-14-15-8-5-6-11-17(15)18(21)19/h2-6,8-11,19H,7,12-14H2,1H3/b19-18-.
What are the key properties of N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline?
N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline has a molecular weight of 279.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline is sourced from PubChem (CID 43079589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).