N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine

C19H21N3O2 — CID 3116461

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine
SMILESCCCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C19H21N3O2/c1-2-3-10-22-16-7-5-4-6-15(16)21-19(22)20-12-14-8-9-17-18(11-14)24-13-23-17/h4-9,11H,2-3,10,12-13H2,1H3,(H,20,21)
InChIKeyIUZQRMQBPYSNOP-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.18
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine (PubChem CID 3116461) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine
PubChem CID3116461
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine
SMILESCCCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C19H21N3O2/c1-2-3-10-22-16-7-5-4-6-15(16)21-19(22)20-12-14-8-9-17-18(11-14)24-13-23-17/h4-9,11H,2-3,10,12-13H2,1H3,(H,20,21)
InChIKeyIUZQRMQBPYSNOP-UHFFFAOYSA-N
XLogP4.18
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine (CID 3116461) is N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine is CCCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine?
The InChIKey is IUZQRMQBPYSNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-3-10-22-16-7-5-4-6-15(16)21-19(22)20-12-14-8-9-17-18(11-14)24-13-23-17/h4-9,11H,2-3,10,12-13H2,1H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine has a molecular weight of 323.40 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine is sourced from PubChem (CID 3116461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).