2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline

C14H17ClN2S — CID 114137154

IUPAC2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
SMILESCCc1ccc(CNCc2ccc(N)c(Cl)c2)s1
InChIInChI=1S/C14H17ClN2S/c1-2-11-4-5-12(18-11)9-17-8-10-3-6-14(16)13(15)7-10/h3-7,17H,2,8-9,16H2,1H3
InChIKeyVRSHPLWUXWOKCL-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.84
Rot. Bonds5

About 2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline

2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline (PubChem CID 114137154) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
PubChem CID114137154
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
SMILESCCc1ccc(CNCc2ccc(N)c(Cl)c2)s1
InChIInChI=1S/C14H17ClN2S/c1-2-11-4-5-12(18-11)9-17-8-10-3-6-14(16)13(15)7-10/h3-7,17H,2,8-9,16H2,1H3
InChIKeyVRSHPLWUXWOKCL-UHFFFAOYSA-N
XLogP3.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenol
CID 113235536
6-[[(5-ethylthiophen-2-yl)methylamino]methyl]-1,3-benzothiazol-2-amine
CID 106012038
N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 60875792
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzenesulfonamide
CID 62319235
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 65246641
5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
CID 114137152
3-[[(5-ethylthiophen-2-yl)methylamino]methyl]naphthalen-2-amine
CID 106012192
2-chloro-4-[(3-ethylpentan-3-ylamino)methyl]aniline
CID 65040911
N-[(5-ethylthiophen-2-yl)methyl]-1-(furan-3-yl)methanamine
CID 115607181
4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline
CID 82840620
2-amino-5-chloro-N-[(5-ethylthiophen-2-yl)methyl]benzenesulfonamide
CID 106006795
3-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzamide
CID 106010810

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline?
The IUPAC name of 2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline (CID 114137154) is 2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline.
What is the SMILES notation for 2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline?
The canonical SMILES for 2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline is CCc1ccc(CNCc2ccc(N)c(Cl)c2)s1.
What is the InChIKey of 2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline?
The InChIKey is VRSHPLWUXWOKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-2-11-4-5-12(18-11)9-17-8-10-3-6-14(16)13(15)7-10/h3-7,17H,2,8-9,16H2,1H3.
What are the key properties of 2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline?
2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline has a molecular weight of 280.82 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline is sourced from PubChem (CID 114137154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).