3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid

C17H24N4O2 — CID 67052445

IUPAC3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCNc1c(N)cnc2ccccc12)C(=O)O
InChIInChI=1S/C17H24N4O2/c1-17(2,3)21(16(22)23)10-6-9-19-15-12-7-4-5-8-14(12)20-11-13(15)18/h4-5,7-8,11H,6,9-10,18H2,1-3H3,(H,19,20)(H,22,23)
InChIKeyWKAJVDXMVZBJST-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.40
Rot. Bonds5

About 3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid

3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid (PubChem CID 67052445) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid
PubChem CID67052445
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCNc1c(N)cnc2ccccc12)C(=O)O
InChIInChI=1S/C17H24N4O2/c1-17(2,3)21(16(22)23)10-6-9-19-15-12-7-4-5-8-14(12)20-11-13(15)18/h4-5,7-8,11H,6,9-10,18H2,1-3H3,(H,19,20)(H,22,23)
InChIKeyWKAJVDXMVZBJST-UHFFFAOYSA-N
XLogP3.40
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.40
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

4-N-[4-[(3-aminoquinolin-4-yl)amino]butyl]quinoline-3,4-diamine
CID 149004364
tert-butyl N-[3-[(3-aminoquinolin-4-yl)amino]propyl]carbamate
CID 66958404
2-[(3-aminoquinolin-4-yl)amino]acetic acid
CID 103963211
tert-butyl 2-amino-5-[(3-aminoquinolin-4-yl)amino]pentanoate
CID 171035159
4-N-(4-methylpentyl)quinoline-3,4-diamine
CID 103963269
4-N-(2-aminoethyl)quinoline-3,4-diamine
CID 103963227
2-[(3-aminoquinolin-4-yl)amino]-N-tert-butylacetamide
CID 103963513
4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine
CID 86588279
2-[(3-aminoquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 103962888
4-N-[2-(2-methoxyethoxy)ethyl]quinoline-3,4-diamine
CID 103963149
4-N-(cyclopropylmethyl)quinoline-3,4-diamine
CID 103962731
4-[3-(cyclopropylamino)propylamino]quinoline-3-carboxylic acid
CID 61404666

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid?
The IUPAC name of 3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid (CID 67052445) is 3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid.
What is the SMILES notation for 3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid?
The canonical SMILES for 3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid is CC(C)(C)N(CCCNc1c(N)cnc2ccccc12)C(=O)O.
What is the InChIKey of 3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid?
The InChIKey is WKAJVDXMVZBJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)21(16(22)23)10-6-9-19-15-12-7-4-5-8-14(12)20-11-13(15)18/h4-5,7-8,11H,6,9-10,18H2,1-3H3,(H,19,20)(H,22,23).
What are the key properties of 3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid?
3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid has a molecular weight of 316.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid is sourced from PubChem (CID 67052445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).