N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine

C15H21ClN4O — CID 115952991

IUPACN-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCCn1ncnc1COc1c(Cl)cccc1CNCC
InChIInChI=1S/C15H21ClN4O/c1-3-8-20-14(18-11-19-20)10-21-15-12(9-17-4-2)6-5-7-13(15)16/h5-7,11,17H,3-4,8-10H2,1-2H3
InChIKeyPPWZDIJASJWHLT-UHFFFAOYSA-N
MW308.81 g/mol
LogP3.03
Rot. Bonds8

About N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine

N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine (PubChem CID 115952991) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
PubChem CID115952991
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC NameN-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCCn1ncnc1COc1c(Cl)cccc1CNCC
InChIInChI=1S/C15H21ClN4O/c1-3-8-20-14(18-11-19-20)10-21-15-12(9-17-4-2)6-5-7-13(15)16/h5-7,11,17H,3-4,8-10H2,1-2H3
InChIKeyPPWZDIJASJWHLT-UHFFFAOYSA-N
XLogP3.03
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 112609400
5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole
CID 112613782
N-[[3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 112609327
N-[[3-chloro-2-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 115952978
N-[[3-chloro-2-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 112609295
5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 115956585
N-[[3-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 115952967
N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 112609256
N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]ethanamine
CID 112609238
N-[[3-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 115953026
N-[[3-chloro-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]ethanamine
CID 115952900
3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 112611929

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine (CID 115952991) is N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine is CCCn1ncnc1COc1c(Cl)cccc1CNCC.
What is the InChIKey of N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is PPWZDIJASJWHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-3-8-20-14(18-11-19-20)10-21-15-12(9-17-4-2)6-5-7-13(15)16/h5-7,11,17H,3-4,8-10H2,1-2H3.
What are the key properties of N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 308.81 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 115952991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).