N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline

C19H19ClN2OS — CID 168579677

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline
SMILESClc1ncc(CNc2cccc(OCCCc3ccccc3)c2)s1
InChIInChI=1S/C19H19ClN2OS/c20-19-22-14-18(24-19)13-21-16-9-4-10-17(12-16)23-11-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,12,14,21H,5,8,11,13H2
InChIKeyPXEKHBHRHJLPRI-UHFFFAOYSA-N
MW358.89 g/mol
LogP5.42
Rot. Bonds8

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline (PubChem CID 168579677) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline
PubChem CID168579677
Molecular FormulaC19H19ClN2OS
Molecular Weight358.89 g/mol
Exact Mass358.09
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline
SMILESClc1ncc(CNc2cccc(OCCCc3ccccc3)c2)s1
InChIInChI=1S/C19H19ClN2OS/c20-19-22-14-18(24-19)13-21-16-9-4-10-17(12-16)23-11-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,12,14,21H,5,8,11,13H2
InChIKeyPXEKHBHRHJLPRI-UHFFFAOYSA-N
XLogP5.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 55.42
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-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
CID 168583829
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
CID 168579556
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(6-methylpyrazin-2-yl)oxyaniline
CID 168583427
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801896
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
N-[2-(4-methoxyphenyl)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801882
3-[2-(dimethylamino)ethoxy]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60940843
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-(3-methoxyphenyl)benzamide
CID 168579725
3-methoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54797531
1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea
CID 17133229
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethoxynaphthalen-2-amine
CID 168582544

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline (CID 168579677) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline is Clc1ncc(CNc2cccc(OCCCc3ccccc3)c2)s1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline?
The InChIKey is PXEKHBHRHJLPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2OS/c20-19-22-14-18(24-19)13-21-16-9-4-10-17(12-16)23-11-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,12,14,21H,5,8,11,13H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline has a molecular weight of 358.89 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline is sourced from PubChem (CID 168579677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).