N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline

C17H20N2 — CID 62570411

IUPACN-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline
SMILESc1ccc(NCCCN2Cc3ccccc3C2)cc1
InChIInChI=1S/C17H20N2/c1-2-9-17(10-3-1)18-11-6-12-19-13-15-7-4-5-8-16(15)14-19/h1-5,7-10,18H,6,11-14H2
InChIKeyTWDSRHQNBXGGHN-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.50
Rot. Bonds5

About N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline

N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline (PubChem CID 62570411) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline.

Molecular Properties

Compound NameN-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline
PubChem CID62570411
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC NameN-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline
SMILESc1ccc(NCCCN2Cc3ccccc3C2)cc1
InChIInChI=1S/C17H20N2/c1-2-9-17(10-3-1)18-11-6-12-19-13-15-7-4-5-8-16(15)14-19/h1-5,7-10,18H,6,11-14H2
InChIKeyTWDSRHQNBXGGHN-UHFFFAOYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 67607520
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CID 70509590
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CID 68721632
N-[3-(2,2-dimethylmorpholin-4-yl)propyl]aniline
CID 62570408
N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline
CID 81194517
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine
CID 50852337
4-(1,3-dihydroisoindol-2-yl)butan-1-amine
CID 62205174
5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858
N-[3-(1,4-oxazin-4-yl)propyl]aniline
CID 175592042
N-[3-(2-methyl-1,4-oxazepan-4-yl)propyl]aniline
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7-(1,3-dihydroisoindol-2-yl)heptan-1-ol
CID 165175514

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline?
The IUPAC name of N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline (CID 62570411) is N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline.
What is the SMILES notation for N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline?
The canonical SMILES for N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline is c1ccc(NCCCN2Cc3ccccc3C2)cc1.
What is the InChIKey of N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline?
The InChIKey is TWDSRHQNBXGGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-2-9-17(10-3-1)18-11-6-12-19-13-15-7-4-5-8-16(15)14-19/h1-5,7-10,18H,6,11-14H2.
What are the key properties of N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline?
N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline has a molecular weight of 252.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dihydroisoindol-2-yl)propyl]aniline is sourced from PubChem (CID 62570411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).