N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline

C16H25N5 — CID 62431050

IUPACN,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline
SMILESCc1ccc(N(C)CCn2cc(CNC(C)C)nn2)cc1
InChIInChI=1S/C16H25N5/c1-13(2)17-11-15-12-21(19-18-15)10-9-20(4)16-7-5-14(3)6-8-16/h5-8,12-13,17H,9-11H2,1-4H3
InChIKeyBHIHIQHALSGPNP-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.22
Rot. Bonds7

About N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline

N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline (PubChem CID 62431050) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline.

Molecular Properties

Compound NameN,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline
PubChem CID62431050
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC NameN,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline
SMILESCc1ccc(N(C)CCn2cc(CNC(C)C)nn2)cc1
InChIInChI=1S/C16H25N5/c1-13(2)17-11-15-12-21(19-18-15)10-9-20(4)16-7-5-14(3)6-8-16/h5-8,12-13,17H,9-11H2,1-4H3
InChIKeyBHIHIQHALSGPNP-UHFFFAOYSA-N
XLogP2.22
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.22
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

[1-[2-(N,4-dimethylanilino)ethyl]triazol-4-yl]methanol
CID 134375658
N,N,N'-trimethyl-N'-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]ethane-1,2-diamine
CID 63727022
N-methyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]pentan-2-amine
CID 55074863
N-ethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline
CID 62423786
N-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline
CID 55069971
N-[[1-[2-[cyclopentylmethyl(methyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 63655308
N-[[1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62432380
N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55076942
N-ethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]cyclohexanamine
CID 62423750
2-[4-[[1-(4-methylphenyl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66268295
N-(4-methylphenyl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66194141
N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66193569

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline?
The IUPAC name of N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline (CID 62431050) is N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline.
What is the SMILES notation for N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline?
The canonical SMILES for N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline is Cc1ccc(N(C)CCn2cc(CNC(C)C)nn2)cc1.
What is the InChIKey of N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline?
The InChIKey is BHIHIQHALSGPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-13(2)17-11-15-12-21(19-18-15)10-9-20(4)16-7-5-14(3)6-8-16/h5-8,12-13,17H,9-11H2,1-4H3.
What are the key properties of N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline?
N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline has a molecular weight of 287.41 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline is sourced from PubChem (CID 62431050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).