tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate

C18H29N3O2 — CID 103731005

IUPACtert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)CCC2NCCCCN
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-14-7-8-15-13(12-14)6-9-16(15)20-11-5-4-10-19/h7-8,12,16,20H,4-6,9-11,19H2,1-3H3,(H,21,22)
InChIKeyHQEDRMOYTDJFHC-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.35
Rot. Bonds6

About tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate

tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate (PubChem CID 103731005) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
PubChem CID103731005
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)CCC2NCCCCN
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-14-7-8-15-13(12-14)6-9-16(15)20-11-5-4-10-19/h7-8,12,16,20H,4-6,9-11,19H2,1-3H3,(H,21,22)
InChIKeyHQEDRMOYTDJFHC-UHFFFAOYSA-N
XLogP3.35
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate (CID 103731005) is tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)CCC2NCCCCN.
What is the InChIKey of tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate?
The InChIKey is HQEDRMOYTDJFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-14-7-8-15-13(12-14)6-9-16(15)20-11-5-4-10-19/h7-8,12,16,20H,4-6,9-11,19H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate?
tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate has a molecular weight of 319.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate is sourced from PubChem (CID 103731005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).