(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine

C16H17ClN2O2 — CID 81395702

IUPAC(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
SMILESC[C@H](NCc1cc(Cl)c2c(c1)OCCO2)c1ccncc1
InChIInChI=1S/C16H17ClN2O2/c1-11(13-2-4-18-5-3-13)19-10-12-8-14(17)16-15(9-12)20-6-7-21-16/h2-5,8-9,11,19H,6-7,10H2,1H3/t11-/m0/s1
InChIKeyVCQYKEINVLRNKU-NSHDSACASA-N
MW304.78 g/mol
LogP3.36
Rot. Bonds4

About (1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine

(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine (PubChem CID 81395702) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
PubChem CID81395702
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
SMILESC[C@H](NCc1cc(Cl)c2c(c1)OCCO2)c1ccncc1
InChIInChI=1S/C16H17ClN2O2/c1-11(13-2-4-18-5-3-13)19-10-12-8-14(17)16-15(9-12)20-6-7-21-16/h2-5,8-9,11,19H,6-7,10H2,1H3/t11-/m0/s1
InChIKeyVCQYKEINVLRNKU-NSHDSACASA-N
XLogP3.36
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine with MolForge

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Launch Full Analysis

Related Compounds

(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405385
(1R)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 95586358
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932
(1R)-N-[(3,5-dichlorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406292
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
CID 79254272
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43217095
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 78997976
(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951106
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405552
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401977

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine?
The IUPAC name of (1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine (CID 81395702) is (1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for (1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine is C[C@H](NCc1cc(Cl)c2c(c1)OCCO2)c1ccncc1.
What is the InChIKey of (1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine?
The InChIKey is VCQYKEINVLRNKU-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-11(13-2-4-18-5-3-13)19-10-12-8-14(17)16-15(9-12)20-6-7-21-16/h2-5,8-9,11,19H,6-7,10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine?
(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine has a molecular weight of 304.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 81395702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).