N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine

C19H27N5O — CID 46989557

IUPACN-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine
SMILESCc1cc(CN(Cc2ccco2)C(C)C(C)C)c(C)n1-n1cnnc1
InChIInChI=1S/C19H27N5O/c1-14(2)16(4)22(11-19-7-6-8-25-19)10-18-9-15(3)24(17(18)5)23-12-20-21-13-23/h6-9,12-14,16H,10-11H2,1-5H3
InChIKeyXYTGBRGNUILLQW-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.65
Rot. Bonds7

About N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine

N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine (PubChem CID 46989557) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine
PubChem CID46989557
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC NameN-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine
SMILESCc1cc(CN(Cc2ccco2)C(C)C(C)C)c(C)n1-n1cnnc1
InChIInChI=1S/C19H27N5O/c1-14(2)16(4)22(11-19-7-6-8-25-19)10-18-9-15(3)24(17(18)5)23-12-20-21-13-23/h6-9,12-14,16H,10-11H2,1-5H3
InChIKeyXYTGBRGNUILLQW-UHFFFAOYSA-N
XLogP3.65
TPSA52.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine with MolForge

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Related Compounds

N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine
CID 50955158
N-(furan-2-ylmethyl)-3-methyl-N-(quinoxalin-2-ylmethyl)butan-2-amine
CID 56750786
2-N,2-N-bis(furan-2-ylmethyl)propane-1,2-diamine
CID 174709691
2-N-ethyl-2-N-(furan-2-ylmethyl)-4-methylpentane-1,2-diamine
CID 61423061
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-methylmethanamine;hydrochloride
CID 3028206
3-N-ethyl-3-N-(furan-2-ylmethyl)-1-N-propylbutane-1,3-diamine
CID 62461756
1-[ethyl(furan-2-ylmethyl)amino]-3-methylbutan-2-one
CID 79395471
(1R)-N-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propan-1-amine
CID 1439019
4-[1-[ethyl(furan-2-ylmethyl)amino]ethyl]aniline
CID 61423197
(1R)-1-(1-benzyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methylpropan-1-amine
CID 1439024
1-(furan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]propan-2-amine
CID 62475299
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3203374

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine?
The IUPAC name of N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine (CID 46989557) is N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine.
What is the SMILES notation for N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine?
The canonical SMILES for N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine is Cc1cc(CN(Cc2ccco2)C(C)C(C)C)c(C)n1-n1cnnc1.
What is the InChIKey of N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine?
The InChIKey is XYTGBRGNUILLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-14(2)16(4)22(11-19-7-6-8-25-19)10-18-9-15(3)24(17(18)5)23-12-20-21-13-23/h6-9,12-14,16H,10-11H2,1-5H3.
What are the key properties of N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine?
N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine has a molecular weight of 341.46 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 46989557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).