2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline

C17H23ClN2O — CID 81146652

IUPAC2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCCN(Cc1ccco1)c1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C17H23ClN2O/c1-4-20(12-15-6-5-9-21-15)17-8-7-14(10-16(17)18)11-19-13(2)3/h5-10,13,19H,4,11-12H2,1-3H3
InChIKeyHTWXAWFZGQFZLQ-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.46
Rot. Bonds7

About 2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline

2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 81146652) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
PubChem CID81146652
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCCN(Cc1ccco1)c1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C17H23ClN2O/c1-4-20(12-15-6-5-9-21-15)17-8-7-14(10-16(17)18)11-19-13(2)3/h5-10,13,19H,4,11-12H2,1-3H3
InChIKeyHTWXAWFZGQFZLQ-UHFFFAOYSA-N
XLogP4.46
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.46
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

4-(aminomethyl)-2-chloro-N-ethyl-N-(furan-2-ylmethyl)aniline
CID 63087512
5-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114848827
N-ethyl-N-(furan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]pyridin-4-amine
CID 62288133
2-chloro-4-(ethylaminomethyl)-N-(furan-2-ylmethyl)-N-methylaniline
CID 81149232
N-ethyl-N-(furan-2-ylmethyl)-5-[(propan-2-ylamino)methyl]pyrazin-2-amine
CID 107379760
2-chloro-4-[1-(ethylamino)ethyl]-N-(furan-2-ylmethyl)-N-methylaniline
CID 62908849
2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(furan-2-ylmethyl)aniline
CID 81143889
3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(furan-2-ylmethyl)aniline
CID 61423120
N-[[5-chloro-6-(furan-2-ylmethoxy)-3-pyridinyl]methyl]propan-2-amine
CID 55058571
4-[(tert-butylamino)methyl]-N-ethyl-N-(furan-2-ylmethyl)aniline
CID 63060085
2-chloro-N-(1-methoxypropan-2-yl)-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 81149579
(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol
CID 78940037

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline (CID 81146652) is 2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline is CCN(Cc1ccco1)c1ccc(CNC(C)C)cc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is HTWXAWFZGQFZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-4-20(12-15-6-5-9-21-15)17-8-7-14(10-16(17)18)11-19-13(2)3/h5-10,13,19H,4,11-12H2,1-3H3.
What are the key properties of 2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 306.84 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-N-(furan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 81146652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).