2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline

C17H21ClN2S — CID 81147081

IUPAC2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
SMILESCCNCc1ccc(N(Cc2ccsc2)C2CC2)c(Cl)c1
InChIInChI=1S/C17H21ClN2S/c1-2-19-10-13-3-6-17(16(18)9-13)20(15-4-5-15)11-14-7-8-21-12-14/h3,6-9,12,15,19H,2,4-5,10-11H2,1H3
InChIKeyKSMBFPCCOLWEKS-UHFFFAOYSA-N
MW320.89 g/mol
LogP4.68
Rot. Bonds7

About 2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline

2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline (PubChem CID 81147081) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
PubChem CID81147081
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC Name2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
SMILESCCNCc1ccc(N(Cc2ccsc2)C2CC2)c(Cl)c1
InChIInChI=1S/C17H21ClN2S/c1-2-19-10-13-3-6-17(16(18)9-13)20(15-4-5-15)11-14-7-8-21-12-14/h3,6-9,12,15,19H,2,4-5,10-11H2,1H3
InChIKeyKSMBFPCCOLWEKS-UHFFFAOYSA-N
XLogP4.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.89
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-(ethylaminomethyl)-2-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 61434640
2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(furan-2-ylmethyl)aniline
CID 81143889
4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
CID 63368575
2-chloro-N-cyclohexyl-N-ethyl-4-(ethylaminomethyl)aniline
CID 81148757
2-[2-chloro-N-cyclopentyl-4-(ethylaminomethyl)anilino]acetamide
CID 81144136
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 43528450
N-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methyl]ethanamine
CID 62421924
2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81148615
2-chloro-N-cyclopropyl-4-(methylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
CID 81148558
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid
CID 61434471
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146500
4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 63513805

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline (CID 81147081) is 2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline is CCNCc1ccc(N(Cc2ccsc2)C2CC2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is KSMBFPCCOLWEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-2-19-10-13-3-6-17(16(18)9-13)20(15-4-5-15)11-14-7-8-21-12-14/h3,6-9,12,15,19H,2,4-5,10-11H2,1H3.
What are the key properties of 2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline?
2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 320.89 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 81147081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).