N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine

C15H20Cl2N4 — CID 103398596

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
SMILESCC(NCc1cn(C(C)(C)C)nn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N4/c1-10(11-5-6-13(16)14(17)7-11)18-8-12-9-21(20-19-12)15(2,3)4/h5-7,9-10,18H,8H2,1-4H3
InChIKeyRDHXMFKJBNMWRL-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.19
Rot. Bonds4

About N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine

N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine (PubChem CID 103398596) has the molecular formula C15H20Cl2N4 and a molecular weight of 327.26 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
PubChem CID103398596
Molecular FormulaC15H20Cl2N4
Molecular Weight327.26 g/mol
Exact Mass326.11
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
SMILESCC(NCc1cn(C(C)(C)C)nn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N4/c1-10(11-5-6-13(16)14(17)7-11)18-8-12-9-21(20-19-12)15(2,3)4/h5-7,9-10,18H,8H2,1-4H3
InChIKeyRDHXMFKJBNMWRL-UHFFFAOYSA-N
XLogP4.19
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-tert-butyltriazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 103398918
(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]-2-methylpropan-2-amine
CID 103398443
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 103399204
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 63420735
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine
CID 126802415
N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine
CID 103399083
N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline
CID 103398660
N-[(1-tert-butyltriazol-4-yl)methyl]-4-chloro-2-methylaniline
CID 103398576
N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline
CID 103399441
1-(3,4-dichlorophenyl)-N-[[3-(difluoromethyl)phenyl]methyl]ethanamine
CID 115526020

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine (CID 103398596) is N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine is CC(NCc1cn(C(C)(C)C)nn1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
The InChIKey is RDHXMFKJBNMWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N4/c1-10(11-5-6-13(16)14(17)7-11)18-8-12-9-21(20-19-12)15(2,3)4/h5-7,9-10,18H,8H2,1-4H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine has a molecular weight of 327.26 g/mol, XLogP of 4.19, 4 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]-1-(3,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 103398596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).