N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine

C17H26N4 — CID 103399083

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCc1cn(C(C)(C)C)nn1)c1ccccc1
InChIInChI=1S/C17H26N4/c1-14(15-8-6-5-7-9-15)10-11-18-12-16-13-21(20-19-16)17(2,3)4/h5-9,13-14,18H,10-12H2,1-4H3
InChIKeyNMAXVSWIPICILX-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.32
Rot. Bonds6

About N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine

N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine (PubChem CID 103399083) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine
PubChem CID103399083
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCc1cn(C(C)(C)C)nn1)c1ccccc1
InChIInChI=1S/C17H26N4/c1-14(15-8-6-5-7-9-15)10-11-18-12-16-13-21(20-19-16)17(2,3)4/h5-9,13-14,18H,10-12H2,1-4H3
InChIKeyNMAXVSWIPICILX-UHFFFAOYSA-N
XLogP3.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine
CID 103399419
N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine
CID 103398586
N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103399091
N-[(1-tert-butyltriazol-4-yl)methyl]-1-pyridin-2-ylmethanamine
CID 103398556
3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile
CID 103398646
(1S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 103399284
N-[(1-tert-butyltriazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 103398582
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 103398918
N-[(5-methylpyrazin-2-yl)methyl]-3-phenylbutan-1-amine
CID 62848270
3-phenyl-N-(pyrimidin-4-ylmethyl)butan-1-amine
CID 55152743
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline
CID 103398743
1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-ol
CID 103399417

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine (CID 103399083) is N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine is CC(CCNCc1cn(C(C)(C)C)nn1)c1ccccc1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine?
The InChIKey is NMAXVSWIPICILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-14(15-8-6-5-7-9-15)10-11-18-12-16-13-21(20-19-16)17(2,3)4/h5-9,13-14,18H,10-12H2,1-4H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine?
N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine has a molecular weight of 286.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine is sourced from PubChem (CID 103399083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).