(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine

C14H14ClNO3 — CID 81402685

IUPAC(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@H](NCc1cc(Cl)c2c(c1)OCO2)c1ccco1
InChIInChI=1S/C14H14ClNO3/c1-9(12-3-2-4-17-12)16-7-10-5-11(15)14-13(6-10)18-8-19-14/h2-6,9,16H,7-8H2,1H3/t9-/m0/s1
InChIKeySPDRYVOWRRIALN-VIFPVBQESA-N
MW279.72 g/mol
LogP3.51
Rot. Bonds4

About (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine

(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine (PubChem CID 81402685) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
PubChem CID81402685
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@H](NCc1cc(Cl)c2c(c1)OCO2)c1ccco1
InChIInChI=1S/C14H14ClNO3/c1-9(12-3-2-4-17-12)16-7-10-5-11(15)14-13(6-10)18-8-19-14/h2-6,9,16H,7-8H2,1H3/t9-/m0/s1
InChIKeySPDRYVOWRRIALN-VIFPVBQESA-N
XLogP3.51
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43217095
(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81403651
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81370891
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405385
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401977
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403339
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(furan-2-yl)ethanamine
CID 28643569
(1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 106816999
(1R)-N-[(4-bromo-3-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 114076601
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61473177

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine (CID 81402685) is (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine is C[C@H](NCc1cc(Cl)c2c(c1)OCO2)c1ccco1.
What is the InChIKey of (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine?
The InChIKey is SPDRYVOWRRIALN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-9(12-3-2-4-17-12)16-7-10-5-11(15)14-13(6-10)18-8-19-14/h2-6,9,16H,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine?
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine has a molecular weight of 279.72 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 81402685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).