2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol

C19H22ClNO — CID 134483842

IUPAC2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol
SMILESC=C(NCCC)/C(C)=C/c1c(Cl)c(O)c2ccccc2c1C
InChIInChI=1S/C19H22ClNO/c1-5-10-21-14(4)12(2)11-17-13(3)15-8-6-7-9-16(15)19(22)18(17)20/h6-9,11,21-22H,4-5,10H2,1-3H3/b12-11+
InChIKeyQYPYDQUNVQRLRE-VAWYXSNFSA-N
MW315.84 g/mol
LogP5.42
Rot. Bonds5

About 2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol

2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol (PubChem CID 134483842) has the molecular formula C19H22ClNO and a molecular weight of 315.84 g/mol. Its IUPAC name is 2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol
PubChem CID134483842
Molecular FormulaC19H22ClNO
Molecular Weight315.84 g/mol
Exact Mass315.14
IUPAC Name2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol
SMILESC=C(NCCC)/C(C)=C/c1c(Cl)c(O)c2ccccc2c1C
InChIInChI=1S/C19H22ClNO/c1-5-10-21-14(4)12(2)11-17-13(3)15-8-6-7-9-16(15)19(22)18(17)20/h6-9,11,21-22H,4-5,10H2,1-3H3/b12-11+
InChIKeyQYPYDQUNVQRLRE-VAWYXSNFSA-N
XLogP5.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.84
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol?
The IUPAC name of 2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol (CID 134483842) is 2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol.
What is the SMILES notation for 2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol?
The canonical SMILES for 2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol is C=C(NCCC)/C(C)=C/c1c(Cl)c(O)c2ccccc2c1C.
What is the InChIKey of 2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol?
The InChIKey is QYPYDQUNVQRLRE-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H22ClNO/c1-5-10-21-14(4)12(2)11-17-13(3)15-8-6-7-9-16(15)19(22)18(17)20/h6-9,11,21-22H,4-5,10H2,1-3H3/b12-11+.
What are the key properties of 2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol?
2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol has a molecular weight of 315.84 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol is sourced from PubChem (CID 134483842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).