1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine

C16H26N6 — CID 1817984

IUPAC1-butyl-N-[[4-(diethylamino)phenyl]methyl]tetrazol-5-amine
SMILESCCCCN1C(=NN=N1)NCC2=CC=C(C=C2)N(CC)CC
InChIInChI=1S/C16H26N6/c1-4-7-12-22-16(18-19-20-22)17-13-14-8-10-15(11-9-14)21(5-2)6-3/h8-11H,4-7,12-13H2,1-3H3,(H,17,18,20)
InChIKeyYZYFGMNTORILAM-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.40
Rot. Bonds9

About 1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine

1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine (PubChem CID 1817984) has the molecular formula C16H26N6 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-butyl-N-[[4-(diethylamino)phenyl]methyl]tetrazol-5-amine.

Molecular Properties

Compound Name1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine
PubChem CID1817984
Molecular FormulaC16H26N6
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Name1-butyl-N-[[4-(diethylamino)phenyl]methyl]tetrazol-5-amine
SMILESCCCCN1C(=NN=N1)NCC2=CC=C(C=C2)N(CC)CC
InChIInChI=1S/C16H26N6/c1-4-7-12-22-16(18-19-20-22)17-13-14-8-10-15(11-9-14)21(5-2)6-3/h8-11H,4-7,12-13H2,1-3H3,(H,17,18,20)
InChIKeyYZYFGMNTORILAM-UHFFFAOYSA-N
XLogP3.40
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity288

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine
CID 892578
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
N-[4-(diethylamino)benzyl]-1-propyl-1H-tetrazol-5-amine
CID 834702
N,N-dimethyl-4-[5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]aniline
CID 4265201
5-N-benzyl-1-phenyl-1,2,4-triazole-3,5-diamine
CID 8073490
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205
1-ethyl-N-[4-(pyrrolidin-1-yl)benzyl]-1H-tetrazol-5-amine
CID 834537
1-propyl-N-[4-(pyrrolidin-1-yl)benzyl]-1H-tetrazol-5-amine
CID 834708
N-{4-[(4-methylbenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851516
1-phenyl-N-(2-phenylethyl)tetrazol-5-amine
CID 2499895
N-[2-(1-cyclohexenyl)ethyl]-1-phenyl-5-tetrazolamine
CID 2547390
N-[[4-(diethylamino)phenyl]methyl]-1-methyltetrazol-5-amine
CID 4725596

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine?
The IUPAC name of 1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine (CID 1817984) is 1-butyl-N-[[4-(diethylamino)phenyl]methyl]tetrazol-5-amine.
What is the SMILES notation for 1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine?
The canonical SMILES for 1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine is CCCCN1C(=NN=N1)NCC2=CC=C(C=C2)N(CC)CC.
What is the InChIKey of 1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine?
The InChIKey is YZYFGMNTORILAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6/c1-4-7-12-22-16(18-19-20-22)17-13-14-8-10-15(11-9-14)21(5-2)6-3/h8-11H,4-7,12-13H2,1-3H3,(H,17,18,20).
What are the key properties of 1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine?
1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine has a molecular weight of 302.42 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine is sourced from PubChem (CID 1817984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).