N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine

C16H17N5 — CID 103203877

IUPACN-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine
SMILESCC(Nc1nnc2ccccc2n1)c1ccc(CN)cc1
InChIInChI=1S/C16H17N5/c1-11(13-8-6-12(10-17)7-9-13)18-16-19-14-4-2-3-5-15(14)20-21-16/h2-9,11H,10,17H2,1H3,(H,18,19,21)
InChIKeyFBTXCTBPVNUMPD-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.66
Rot. Bonds4

About N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine

N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine (PubChem CID 103203877) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine
PubChem CID103203877
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC NameN-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine
SMILESCC(Nc1nnc2ccccc2n1)c1ccc(CN)cc1
InChIInChI=1S/C16H17N5/c1-11(13-8-6-12(10-17)7-9-13)18-16-19-14-4-2-3-5-15(14)20-21-16/h2-9,11H,10,17H2,1H3,(H,18,19,21)
InChIKeyFBTXCTBPVNUMPD-UHFFFAOYSA-N
XLogP2.66
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-aminophenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 103204777
3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine
CID 103205232
N-[(4-propan-2-ylphenyl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204232
N-[1-[4-(aminomethyl)phenyl]ethyl]-5-methylpyrimidin-2-amine
CID 63208616
N-(3-methylbutan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103204067
N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103205096
N-[1-(2-chlorophenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 103204195
3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine
CID 106357864
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine
CID 103204246
3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine
CID 106154714
N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103204497
N-hexan-3-yl-1,2,4-benzotriazin-3-amine
CID 103204245

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine (CID 103203877) is N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine is CC(Nc1nnc2ccccc2n1)c1ccc(CN)cc1.
What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is FBTXCTBPVNUMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-11(13-8-6-12(10-17)7-9-13)18-16-19-14-4-2-3-5-15(14)20-21-16/h2-9,11H,10,17H2,1H3,(H,18,19,21).
What are the key properties of N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine?
N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 279.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 103203877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).