3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline

C16H21ClN2O — CID 66412521

IUPAC3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline
SMILESCCn1cccc1CNc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C16H21ClN2O/c1-4-19-9-5-6-14(19)11-18-13-7-8-16(15(17)10-13)20-12(2)3/h5-10,12,18H,4,11H2,1-3H3
InChIKeyGDHNZNIUUCPSKB-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.56
Rot. Bonds6

About 3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline

3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline (PubChem CID 66412521) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline
PubChem CID66412521
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline
SMILESCCn1cccc1CNc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C16H21ClN2O/c1-4-19-9-5-6-14(19)11-18-13-7-8-16(15(17)10-13)20-12(2)3/h5-10,12,18H,4,11H2,1-3H3
InChIKeyGDHNZNIUUCPSKB-UHFFFAOYSA-N
XLogP4.56
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445695
2-chloro-5-[(1-ethylpyrrol-2-yl)methylamino]-N-methylbenzamide
CID 66411778
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
N-[(2-aminophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 66417261
N-[(1-ethylpyrrol-2-yl)methyl]naphthalen-2-amine
CID 66411324
[2-ethoxy-5-[(1-ethylpyrrol-2-yl)methylamino]phenyl]methanol
CID 66412545
3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
CID 43727132
N-[(1-ethylpyrrol-2-yl)methyl]-4-fluoroaniline
CID 66410705
3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 43727082
N-[(1-ethylpyrrol-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 66411969
N-[(1-ethylpyrrol-2-yl)methyl]-4-iodoaniline
CID 66413470
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline (CID 66412521) is 3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline is CCn1cccc1CNc1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is GDHNZNIUUCPSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-4-19-9-5-6-14(19)11-18-13-7-8-16(15(17)10-13)20-12(2)3/h5-10,12,18H,4,11H2,1-3H3.
What are the key properties of 3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline?
3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 292.81 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 66412521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).