(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine

C15H15ClN2O2 — CID 81405385

IUPAC(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
SMILESC[C@H](NCc1cc(Cl)c2c(c1)OCO2)c1ccncc1
InChIInChI=1S/C15H15ClN2O2/c1-10(12-2-4-17-5-3-12)18-8-11-6-13(16)15-14(7-11)19-9-20-15/h2-7,10,18H,8-9H2,1H3/t10-/m0/s1
InChIKeyCZUGSZPEBVBSEE-JTQLQIEISA-N
MW290.75 g/mol
LogP3.31
Rot. Bonds4

About (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine

(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine (PubChem CID 81405385) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
PubChem CID81405385
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
SMILESC[C@H](NCc1cc(Cl)c2c(c1)OCO2)c1ccncc1
InChIInChI=1S/C15H15ClN2O2/c1-10(12-2-4-17-5-3-12)18-8-11-6-13(16)15-14(7-11)19-9-20-15/h2-7,10,18H,8-9H2,1H3/t10-/m0/s1
InChIKeyCZUGSZPEBVBSEE-JTQLQIEISA-N
XLogP3.31
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395702
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43217095
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401977
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685
(1R)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 95586358
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81370891
(1R)-N-[(3,5-dichlorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406292
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
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405552
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 30614726
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-pyridin-4-ylethanamine?
The IUPAC name of (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine (CID 81405385) is (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine is C[C@H](NCc1cc(Cl)c2c(c1)OCO2)c1ccncc1.
What is the InChIKey of (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine?
The InChIKey is CZUGSZPEBVBSEE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-10(12-2-4-17-5-3-12)18-8-11-6-13(16)15-14(7-11)19-9-20-15/h2-7,10,18H,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine?
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine has a molecular weight of 290.75 g/mol, XLogP of 3.31, 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-pyridin-4-ylethanamine is sourced from PubChem (CID 81405385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).