N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C14H21N5 — CID 106048642

IUPACN-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNc1nnc2ccccc2n1
InChIInChI=1S/C14H21N5/c1-11(2)19(3)10-6-9-15-14-16-12-7-4-5-8-13(12)17-18-14/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,15,16,18)
InChIKeyNXXFWIYWDYIAQU-UHFFFAOYSA-N
MW259.36 g/mol
LogP2.17
Rot. Bonds6

About N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 106048642) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID106048642
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC NameN-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNc1nnc2ccccc2n1
InChIInChI=1S/C14H21N5/c1-11(2)19(3)10-6-9-15-14-16-12-7-4-5-8-13(12)17-18-14/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,15,16,18)
InChIKeyNXXFWIYWDYIAQU-UHFFFAOYSA-N
XLogP2.17
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204068
N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide
CID 106337308
N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine
CID 103203967
N-(1,2,4-benzotriazin-3-yl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 103204297
N-(2-methoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204553
3-(1,2,4-benzotriazin-3-ylamino)-N,N-dimethylpropanamide
CID 103204116
N-(2,3-dimethylbutyl)-1,2,4-benzotriazin-3-amine
CID 103204337
1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine
CID 103205234
N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine
CID 103204512
N-(2-ethoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204496
N'-methyl-N-naphthalen-2-yl-N'-propan-2-ylpropane-1,3-diamine
CID 106048462
methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate
CID 103204118

Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 106048642) is N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is CC(C)N(C)CCCNc1nnc2ccccc2n1.
What is the InChIKey of N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is NXXFWIYWDYIAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-11(2)19(3)10-6-9-15-14-16-12-7-4-5-8-13(12)17-18-14/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,15,16,18).
What are the key properties of N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 259.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 106048642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).