N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline

C20H25N — CID 142524177

IUPACN-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline
SMILESCCCCNc1cccc(-c2cccc3c2CCC3)c1C
InChIInChI=1S/C20H25N/c1-3-4-14-21-20-13-7-10-17(15(20)2)19-12-6-9-16-8-5-11-18(16)19/h6-7,9-10,12-13,21H,3-5,8,11,14H2,1-2H3
InChIKeyDPCBCPSRWYEKTL-UHFFFAOYSA-N
MW279.43 g/mol
LogP5.36
Rot. Bonds5

About N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline

N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline (PubChem CID 142524177) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline.

Molecular Properties

Compound NameN-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline
PubChem CID142524177
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC NameN-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline
SMILESCCCCNc1cccc(-c2cccc3c2CCC3)c1C
InChIInChI=1S/C20H25N/c1-3-4-14-21-20-13-7-10-17(15(20)2)19-12-6-9-16-8-5-11-18(16)19/h6-7,9-10,12-13,21H,3-5,8,11,14H2,1-2H3
InChIKeyDPCBCPSRWYEKTL-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline?
The IUPAC name of N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline (CID 142524177) is N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline.
What is the SMILES notation for N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline?
The canonical SMILES for N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline is CCCCNc1cccc(-c2cccc3c2CCC3)c1C.
What is the InChIKey of N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline?
The InChIKey is DPCBCPSRWYEKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-3-4-14-21-20-13-7-10-17(15(20)2)19-12-6-9-16-8-5-11-18(16)19/h6-7,9-10,12-13,21H,3-5,8,11,14H2,1-2H3.
What are the key properties of N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline?
N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline has a molecular weight of 279.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2,3-dihydro-1H-inden-4-yl)-2-methylaniline is sourced from PubChem (CID 142524177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).